Relevant bibliographies by topics / Chemistry, Physical and theoretical – Mathematical models

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  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers

Academic literature on the topic 'Chemistry, Physical and theoretical – Mathematical models'

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Published: 4 June 2021
Last updated: 5 February 2022

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Journal articles on the topic "Chemistry, Physical and theoretical – Mathematical models"

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Ah. "Theoretical and computational models for organic chemistry, NATO ASI series, mathematical and physical sciences 339." Journal of Molecular Structure: THEOCHEM 280, no. 2-3 (April 1993): 295–96. http://dx.doi.org/10.1016/0166-1280(93)80017-t.

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Zadoiannyi, O., and Y. Yevdokymenko. "THEORETICAL ANALYSIS OF MEMBRANE AIR DEHUMIDIFICATION IN AIR CONDITIONING SYSTEMS." Innovative Solution in Modern Science 4, no. 48 (June 30, 2021): 33. http://dx.doi.org/10.26886/2414-634x.4(48)2021.3.

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The paper presents a simulation of the process of removing moisture from the air in air conditioning systems using construction vapor-permeable membranes. The existing classical physical and mathematical models are considered and analyzed. Based on the analysis of classical models, a schematic and corresponding theoretical mathematical model of air dehumidification with a semipermeable building membrane with certain characteristics for possibilities of use in air conditioning systems is developed and presented. The data of calculations of moisture release from air for the developed model are given. As a result of analytical researches the correct data for possible use in air conditioning systems are received. Key words: air conditioning systems, air dehumidification, semipermeable membrane, permeability, membrane air dehumidification, convective flow, diffusion flow, moisture permeability.
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Travin, S. O., Yu I. Skurlatov, and A. V. Roshchin. "Capabilities and Limitations of Mathematical Models in Ecological Safety Forecasting." Russian Journal of Physical Chemistry B 14, no. 1 (January 2020): 86–99. http://dx.doi.org/10.1134/s1990793120010315.

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Li, Yalan, and Bo Deng. "A New Method to Find the Wiener Index of Hypergraphs." Discrete Dynamics in Nature and Society 2020 (June 11, 2020): 1–6. http://dx.doi.org/10.1155/2020/8138942.

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The Wiener index is defined as the summation of distances between all pairs of vertices in a graph or in a hypergraph. Both models—graph-theoretical and hypergraph-theoretical—are used in mathematical chemistry for quantitatively studying physical and chemical properties of classical and nonclassical organic compounds. In this paper, we consider relationships between hypertrees and trees and hypercycles and cycles with respect to their Wiener indices.
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Parrouffe, Jean-Michel, and Arun S. Mujumdar. "Bibliography on Mathematical Models of Drying and Dryers." Drying Technology 6, no. 2 (June 1988): 305. http://dx.doi.org/10.1080/07373938808916379.

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Chun, Changbum, and Rathinasamy Sakthivel. "New Soliton and Periodic Solutions for Two Nonlinear Physical Models." Zeitschrift für Naturforschung A 65, no. 12 (December 1, 2010): 1049–54. http://dx.doi.org/10.1515/zna-2010-1205.

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In this paper, the exp-function method is applied by using symbolic computation to construct a variety of new generalized solitonary and periodic solutions for the Burgers-Kadomtsev-Petviashvili and Vakhnenko equations with distinct physical structures. The results reveal that the exp-function method is very effective and powerful for solving nonlinear evolution equations in mathematical physics.
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Wang, Song, Shalela Mohd Mahali, Andrea McGuiness, and Xia Lou. "Mathematical models for estimating effective diffusion parameters of spherical drug delivery devices." Theoretical Chemistry Accounts 125, no. 3-6 (October 15, 2009): 659–69. http://dx.doi.org/10.1007/s00214-009-0649-2.

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Zielenkiewicz, W. "How do the mathematical models of calorimeters really work?" Thermochimica Acta 420, no. 1-2 (October 2004): 23–27. http://dx.doi.org/10.1016/j.tca.2003.09.037.

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Khawam, Ammar, and Douglas R. Flanagan. "Solid-State Kinetic Models: Basics and Mathematical Fundamentals." Journal of Physical Chemistry B 110, no. 35 (September 2006): 17315–28. http://dx.doi.org/10.1021/jp062746a.

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Gorskii, V. G., and S. I. Spivak. "Identifiability of parameters ? One of the most important steps in constructing mathematical models in chemistry." Journal of Structural Chemistry 29, no. 6 (1989): 924–30. http://dx.doi.org/10.1007/bf00748436.

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Dissertations / Theses on the topic "Chemistry, Physical and theoretical – Mathematical models"

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Mintz, Benjamin. "Reducing the Computational Cost of Ab Initio Methods." Thesis, University of North Texas, 2008. https://digital.library.unt.edu/ark:/67531/metadc9061/.

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In recent years, advances in computer technology combined with new ab initio computational methods have allowed for dramatic improvement in the prediction of energetic properties. Unfortunately, even with these advances, the extensive computational cost, in terms of computer time, memory, and disk space of the sophisticated methods required to achieve chemical accuracy - defined as 1 kcal/mol from reliable experimental data effectively - limits the size of molecules [i.e. less than 10-15 non-hydrogen atoms] that can be studied. Several schemes were explored to help reduce the computational cost while still maintaining chemical accuracy. Specifically, a study was performed to assess the accuracy of ccCA to compute atomization energies, ionization potentials, electron affinities, proton affinities, and enthalpies of formation for third-row (Ga-Kr) containing molecules. Next, truncation of the correlation consistent basis sets for the hydrogen atom was examined as a possible means to reduce the computational cost of ab initio methods. It was determined that energetic properties could be extrapolated to the complete basis set (CBS) limit utilizing a series of truncated hydrogen basis sets that was within 1 kcal/mol of the extrapolation of the full correlation consistent basis sets. Basis set truncation for the hydrogen atom was then applied to ccCA in the development of two reduced basis set composite methods, ccCA(aug) and ccCA(TB). The effects that the ccCA(aug) and ccCA(TB) methods had upon enthalpies of formation and the overall percent disk space saved as compared to ccCA was examined for the hydrogen containing molecules of the G2/97 test suite. Additionally, the Weizmann-n (Wn) methods were utilized to compute the several properties for the alkali metal hydroxides as well as the ground and excited states of the alkali monoxides anion and radicals. Finally, a multi-reference variation to the correlation consistent Composite Approach [MR-ccCA] was presented and utilized in the computation of the potential energy surfaces for the N2 and C2 molecules.
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Sears, John Steven. "Minimalistic Descriptions of Nondynamical Electron Correlation: From Bond-Breaking to Transition-Metal Catalysis." Diss., Atlanta, Ga. : Georgia Institute of Technology, 2007. http://hdl.handle.net/1853/19807.

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Thesis (Ph.D)--Chemistry and Biochemistry, Georgia Institute of Technology, 2008.
Committee Chair: C. David Sherrill; Committee Member: Jean-Luc Bredas; Committee Member: Mostafa El-Sayed; Committee Member: Peter J. Ludovice; Committee Member: Thomas Orlando.
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Derry, Philip. "Quasiparticle interference in strongly correlated electronic systems." Thesis, University of Oxford, 2017. https://ora.ox.ac.uk/objects/uuid:f487c821-dbbb-4ebe-8b05-c13807379c2c.

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We investigate the manifestation of strong electronic correlations in the quasiparticle interference (QPI), arising from the scattering of conduction electrons from defects and impurities in an otherwise translationally-invariant host. The QPI may be measured experimentally as the Fourier transform of the spatial modulations in the host surface density of states that result, which are mapped using a scanning tunnelling microscope. We calculate the QPI for a range of physically relevant models, demonstrating the effect of strong local electronic correlations arising in systems of magnetic impurities adsorbed on the surface of non-interacting host systems. In the first instance the effect of these magnetic impurities is modelled via the single Anderson impurity model, treated via numerical renormalization group (NRG) calculations. The scattering of conduction electrons, and hence the QPI, demonstrate an array of characteristic signatures of the many-body state formed by the impurity, for example due to the Kondo effect. The effect of multiple impurities on the QPI is also investigated, with a numerically-exact treatment of the system of two Anderson impurities via state-of-the-art NRG calculations. Inter-impurity interactions are found to result in additional scattering channels and additional features in the QPI. The QPI is then investigated for the layered transition metal oxide Sr2RuO4, for which strong interactions in the host conduction electrons give rise to an unconventional triplet superconducting state at Tc ∼ 1.5K. The detailed mechanism for this superconductivity is still unknown, but electron-electron or electron-phonon interactions are believed to play a central role. We simulate the QPI in Sr2RuO4, employing an effective parametrized model consisting of three conduction bands derived from the Ru 4d t2g orbitals that takes into account spin orbit coupling and the anisotropy of the Ru t2g orbitals. Signatures of such interactions in the normal state are investigated by comparing these model calculations to experimental results. We also calculate the QPI in the superconducting state, and propose how experimental measurements may provide direct evidence of the anisotropy and symmetry of the superconducting gap, and thus offer insight into the pairing mechanism and the superconducting state.
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Ho, Yanfang. "Group theoretical analysis of in-shell interaction in atoms." Scholarly Commons, 1985. https://scholarlycommons.pacific.edu/uop_etds/487.

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A group theoretic approach to Layzer's 1/2 expansion method is explored. In part this builds on earlier work of Wulfman(2), of Moshinsky et al(l4), and of Sinanoglu, Herrick(lS), and Kellman (16) on second row atoms. I investigate atoms with electrons in the 3s-3p-3d shell and find: 1. Wulfman's constant of motion accurately predicts configuration mixing for systems with two to eight electrons in the 3s-3p subshell. 2. The same constant of motion accurately predicts configuration mixing for systems with two electrons in the 3s-3p-3d shell. 3. It accurately predicts configuration mixing in systems of high angular momentum L and of high spin angular momentum S containing three electrons in the 3s-3p-3d shell, but gives less accurate results when L and S are both small. I also show how effective nuclear charges may be calculated by a group theoretical approach. In addition I explore several new methods for expressing electron repulsion operators in terms of operators of the 80(4,2) dynamical group of one - electron atoms.
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Gonzalez, Ines M. "THEORETICAL STUDY OF THE STRUCTURES AND ENERGETICS OF AROMATIC CLUSTERS: DEVELOPMENT OF RELIABLE AND PRACTICAL THEORETICAL MODELS FOR INTERMOLECULAR POTENTIALS." University of Akron / OhioLINK, 2006. http://rave.ohiolink.edu/etdc/view?acc_num=akron1164652307.

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Lange, Adrian W. "Multi-layer Methods for Quantum Chemistry in the Condensed Phase: Combining Density Functional Theory, Molecular Mechanics, and Continuum Solvation Models." The Ohio State University, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=osu1329752615.

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Franco, Alejandro A. "A multiscale modeling framework for the transient analysis of PEM Fuel Cells - From the fundamentals to the engineering practice." Habilitation à diriger des recherches, Université Claude Bernard - Lyon I, 2010. http://tel.archives-ouvertes.fr/tel-00740967.

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In recent years, Polymer Electrolyte Membrane Fuel Cells (PEMFC) have attracted much attention due to their potential as a clean power source for many applications, including automotive, portable and stationary devices. This resulted in a tremendous technological progress, such as the development of new membranes and electro-catalysts or the improvement of electrode structures. However, in order to compete within the most attractive markets, the PEMFC technologies did not reach all the required characteristics yet, in particular in terms of cost and durability.Because of the strong coupling between different physicochemical phenomena, the interpretation of experimental observations is difficult, and analysis through modeling becomes crucial to elucidate the degradation and failure mechanisms, andto help improving both PEMFC electrochemical performance and durability.The development of a theoretical tool is essential for industrials and the scientific community to evaluate the PEMFC degradation and to predict itsperformance and durability in function of the materials properties and in a diversity of operating conditions. This manuscript summarizes my scientific research efforts in this exciting topic during the last 9 years in France, including my invention of the MEMEPhys multiscale simulation package,developed on the basis of my childhood passion for the New Technologies for Energyin Argentina. My perspectives of adapting this approach to other electrochemical systems such as water electrolyzers and batteries are also discussed.
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Dunn, Ian Seth. "Quantum Dynamics of Interacting Electrons and Phonons: Applications and Theoretical Developments." Thesis, 2020. https://doi.org/10.7916/d8-6ey7-k581.

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In this thesis I explore the dynamical behavior of electrons and excitons interacting with quantized nuclear vibrations. In the first chapter I begin by introducing the notion of vibronic models and discussing their utility for modeling dynamical phenomena in the condensed phase. In the second chapter, I continue to detail a collaborative effort for modeling photophysics and transport dynamics in aggregates of the organic dye molecule perylene diimide (PDI). There I discuss how the vibronic signatures in steady-state photoluminescence spectra may be used to decode the microscopic couplings that determine the hybrid H and J aggregate behavior in PDI crystals. I then show how interference between these couplings has a substantial effect on controlling ballistic and diffusive transport dynamics. In the third chapter I continue to address the challenge of describing finite temperature dynamics in the Holstein model in the thermodynamic limit. Toward this end, I present approximate solutions via the cumulant expansion and discuss in detail the successes and limitations of this method. Finally, in the interest of providing fully quantum mechanical solutions for vibronic models in the nonperturbative intermediate coupling regime, in the fourth chapter I discuss the application of the numerically exact reduced hierarchical equations of motion (HEOM) method. I expose how for models such as the Holstein model that incorporate a finite bath of undamped harmonic oscillators, temperature-dependent instabilities arise in HEOM which corrupt the long-time dynamics. Through a projection-based approach, I demonstrate how these instabilities may be removed, obviating the need for a costly and poorly-behaved convergence procedure with respect to the hierarchy depth. I also present a numerical iterative approach for accomplishing this projection, intended for use in cases where a diagonalization-based projection proves too costly. Overall, this thesis delves into applications as well as approximate and numerically exact solutions of vibronic models.
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Miller, Edward Blake. "Advancing Loop Prediction to Ultra-High Resolution Sampling." Thesis, 2014. https://doi.org/10.7916/D8R78CJ1.

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Homology modeling is integral to structure-based drug discovery. Robust homology modeling to atomic-level accuracy requires in the general case successful prediction of protein loops containing small segments of secondary structure. For loops identified to possess α-helical segments, an alternative dihedral library is employed composed of (phi,psi) angles commonly found in helices. Even with imperfect knowledge coming from sequence-based secondary structure, helix or hairpin embedded loops, up to 17 residues in length, are successfully predicted to median sub-angstrom RMSD. Having demonstrated success with these cases, performance costs for these and other similar long loop predictions will be discussed. Dramatic improvements in both speed and accuracy are possible through the development of a Cβ-based scoring function, applicable to hydrophobic residues, that can be applied as early as half-loop buildup. With this scoring function, up to a 30-fold reduction in the cost to produce competitive sub-2 A loops are observed. Through the use of this scoring function, an efficient method will be presented to achieve ultra-high resolution buildup that restrains combinatorial explosion and offers an alternative to the current approach to full-loop buildup. This novel method is designed to be inherently suitable for homology model refinement.
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"Study of coherent hyper-rayleigh scattering in organic liquids and solutions." 2012. http://library.cuhk.edu.hk/record=b5549199.

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利用超瑞利散射，我們能夠得知有機分子的超極化率，從而幫助我們對其在液態時的結構及相互作用加深認識和了解。在此研究項目，我們將通過測量對-硝基苯胺溶劑或硝基苯之稀釋混合物的超瑞利散射退極化比，分別提取當中的相干以及非相干散射訊號，並對分子間互相的位置以及方向相關性進行研究。同時，我們將針對分子間的短程和長程相互作用，利用其分別衍生的局域相干散射與離域相干散射進行深入探討。研究顯示，退極化比會受分子間的平均距離所影響，而實驗中將利用對-硝基苯胺在溶液中的濃度或硝基苯的稀釋率對平均距離進行調整。粗略估算當分子間的相互作用能與熱能的強度可比時，退極化比將會有明顯的變化。研究中我們運用簡單的偶極硬球模型，假設分子間為經典的電偶極子相互勢能，同時只考慮一對分子之間的直接相互作用，並以球直徑作為唯一參數擬合實驗結果。另一方面，通過觀察實驗中違反局域散射的對稱性，我們證實硝基苯分子間存在著長程相關性。而以不同溶劑進行稀釋，例如甲醇和丙酮時，會破壞其長程相關性，但當其與苯類溶劑，如對-二甲苯混合時，則會保持其長程相關性。因此，分子之間的長程相關性曾被認為是來自苯環之間的π-π相互作用。過往曾經有研究提出一項將液體中的集體震動模式以震動子(libron)表示的模型，能夠解釋觀察到的不對稱性，但此模型的擬合結果與此實驗中硝基苯以甲醇稀釋，並將其相關性破壞的結果並不相符。另外，以苯甲醇稀釋的結果與純硝基苯之間的不對稱現象相反，令π-π相互作用的假設受到質疑。直至現在，仍未有一項合理的模型能解釋得到實驗中所觀察到分子間的長程相關性。
Hyper-Rayleigh Scattering (HRS) can be used to determine the first hy-perpolarizability β and examine the structure of organic compounds in liquid states. In this research project, by studying the HRS depolarization ratios of solutions of para-nitroaniline (PNA) or diluted mixtures of nitrobenzene, coherent and incoherent scattering signals were extracted for investigation of the spatial and angular correlations between molecules in a liquid state. Both the localized coherent light scattering, which is controlled by the strength of short-range intermolecular interaction, and the delocalized coherent scattering, which is related to the long range correlation between molecules, were revealed. The depolarization ratios were found to depend on the intermolecular distance, which varied with the concentration of the PNA in the solution or the dilution ratio of pure nitrobenzene in various solvents. A rough estimation shows that significant depolarization ratio variation should occur when the interactionenergy becomes comparable to the thermal energy. With the pair correlations calculated by a dipolar hard sphere model that assumed a classical dipolar interaction potential, the experimental results can be accounted by the theory using the hard sphere diameter as the only fitting parameter. The long range correlation between molecules was confirmed to exist even in the liquid state of pure nitrobenzene by observing a deviation from the local scattering symmetries. The long range correlation between nitrobenzene molecules was found to be easily destroyed by mixing with various solvents such as methanol and acetone, but was maintained by mixing with p-xylene, which is a solvent with benzene-like molecules. The π-π inter-action between the molecules was proposed to be the origin of the long range correlations. A model of delocalized collective mode (libron) that coexists with localized orientational diffusion mode in the solution was previously introduced to explain the observed phenomena. However, break downof the long range correlation by dilution using methanol showed a disagreement with the fitting of the libron model. Furthermore, use of benzol alcohol as a dilutant gives an opposite effect on the long range correlations of the nitrobenzene molecules, which makes the π-π interaction model for long range correlation between nitrobenzene molecules questionable. Presently, there is no satisfactory model on the long range correlation between molecules that can explain all our experimental results.
Detailed summary in vernacular field only.
Chan, Yan Chun = 有機溶液之相干超瑞利散射研究 / 陳恩進.
Thesis (M.Phil.)--Chinese University of Hong Kong, 2012.
Includes bibliographical references (leaves 129-132).
Abstracts also in Chinese.
Chan, Yan Chun = You ji rong ye zhi xiang gan chao rui li san she yan jiu / Chen Enjin.
Abstract --- p.i
摘要 --- p.iii
Acknowledgement --- p.v
Chapter 1 --- Introduction --- p.1
Chapter 2 --- Basic Theory --- p.7
Chapter 2.1 --- Introduction to nonlinear optics --- p.7
Chapter 2.2 --- Harmonic generation --- p.10
Chapter 2.3 --- Nonlinear optical phenomena --- p.12
Chapter 2.4 --- Frequency dependent susceptibility --- p.13
Chapter 2.5 --- Classical model to susceptibility --- p.14
Chapter 2.6 --- Calculation of the Nonlinear Processes using Schrödinger Equation --- p.18
Chapter 2.7 --- Densitymatrix formulation. --- p.20
Chapter 2.8 --- Hyper-Rayleigh Scattering (HRS) --- p.23
Chapter 3 --- Experimental Setup and Procedures --- p.30
Chapter 3.1 --- Experimental Setup --- p.30
Chapter 3.2 --- Instruments --- p.32
Chapter 3.2.1 --- Laser System --- p.32
Chapter 3.2.2 --- Sample cells --- p.33
Chapter 3.2.3 --- Camera Lens --- p.34
Chapter 3.2.4 --- Numerical Aperture --- p.35
Chapter 3.2.5 --- Monochromator --- p.35
Chapter 3.2.6 --- Photomultiplier --- p.35
Chapter 3.2.7 --- Photon counter --- p.36
Chapter 3.3 --- Experimental procedures --- p.37
Chapter 3.3.1 --- Sample preparation --- p.37
Chapter 3.3.2 --- Focus point calibration --- p.37
Chapter 3.3.3 --- Measurement of depolarized intensities and ratios --- p.41
Chapter 4 --- Instrumental calibration and error analysis --- p.43
Chapter 4.1 --- PMT applied voltage and photon counter discrimination level --- p.43
Chapter 4.2 --- HRS wavelength and spectral width --- p.46
Chapter 4.3 --- Polarizations --- p.50
Chapter 4.4 --- Slit width --- p.52
Chapter 4.5 --- Pulsed laser repetition rate --- p.53
Chapter 4.6 --- Gate width and gate delay --- p.55
Chapter 4.7 --- Statistical error --- p.57
Chapter 4.8 --- Photon counting error --- p.61
Chapter 4.9 --- Numerical aperture collimation --- p.63
Chapter 4.10 --- Depolarization ratio bias --- p.65
Chapter 4.11 --- Laser focusing point deviation --- p.69
Chapter 5 --- Measurement and results of localized coherent Hyper-Rayleigh scatterings --- p.74
Chapter 5.1 --- Modeling of localized coherent scattering --- p.76
Chapter 5.2 --- Localized coherent scattering of PNA --- p.84
Chapter 5.3 --- Localized coherent scattering of Nitrobenzene --- p.91
Chapter 5.4 --- Study with absorption spectrum --- p.96
Chapter 5.5 --- Non-zero hyperpolarizability off-diagonal elements --- p.101
Chapter 6 --- Study of delocalized coherent Hyper-Rayleigh scattering --- p.105
Chapter 6.1 --- Delocalized coherent scattering of PNA --- p.106
Chapter 6.2 --- Delocalized coherent scattering of nitrobenzene --- p.110
Chapter 6.3 --- Libronmodel --- p.115
Chapter 6.4 --- Long range correlations of PNAmolecules --- p.118
Chapter 6.5 --- Ionic contaminations --- p.120
Chapter 6.6 --- Long range correlations of other liquids --- p.123
Chapter 7 --- Conclusions --- p.125
Bibliography --- p.129
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Books on the topic "Chemistry, Physical and theoretical – Mathematical models"

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Cramer, Christopher J. Essentials of computational chemistry: Theories and models. 2nd ed. Chichester, West Sussex, England: Wiley, 2004.

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Péter, Érdi. Mathematical models of chemical reactions: Theory and applications of deterministic and stochastic models. Princeton, N.J: Princeton University Press, 1989.

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Trindle, Carl. Electronic structure modeling: Connections between theory and software. Boca Raton, FL: CRC Press, 2008.

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Trindle, Carl. Electronic Structure Modeling. London: Taylor and Francis, 2008.

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Dolomatov, M. I︠U︡. Fragmenty teorii realʹnogo veshchestva: Ot uglevodorodnykh sistem k galaktikam / M.I︠U︡. Dolomatov = The theory of real substance : from hydrocarbonic systems to galaxies / M.Yu. Dolomatov. Moskva: Khimii︠a︡, 2005.

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A life scientist's guide to physical chemistry. Cambridge: Cambridge University Press, 2012.

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NATO Advanced Study Institute on Problem Solving in Computational Molecular Science: Molecules in Different Environments (1996 Bad Windsheim, Germany). Problem solving in computational molecular science: Molecules in different environments : [proceedings of the NATO Advanced Study Institute on Problem Solving in Computational Molecular Science: Molecules in Different Environments, Bad Windsheim, Germany 12-22 August 1996]. Dordrecht: Kluwer Academic, 1997.

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Poinsot, Thierry. Theoretical and numerical combustion. 2nd ed. Philadelphia, PA: Edwards, 2004.

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Poinsot, Thierry. Theoretical and numerical combustion. 2nd ed. Philadelphia: Edwards, 2005.

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Taavitsainen, Veli-Matti. Strategies for combining soft and hard modelling in some physicochemical problems. Lappeenranta: Lappeenrannan teknillinen korkeakoulu, 2001.

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Book chapters on the topic "Chemistry, Physical and theoretical – Mathematical models"

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Vihalemm, Rein. "Science, φ-Science, and the Dual Character of Chemistry." In Essays in the Philosophy of Chemistry. Oxford University Press, 2016. http://dx.doi.org/10.1093/oso/9780190494599.003.0024.

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A central question in philosophy of chemistry is the status of chemistry as a science: Is chemistry simply a physical science, a science of its own type, or something else? In traditional philosophy of science, physics has been considered the epitome of science, and chemistry was long regarded as a physical science. Recently, however, the “physical” interpretation of chemistry has become unpopular, because it implies in one way or another that chemistry can be reduced to physics—an idea which has come to be seriously questioned. Philosophers of chemistry now emphasize that all sciences need not be similar to physics. They have argued that chemistry is its own type of science, as, for example, biology has been recognized as a science in its own right. This view has been most directly expressed and systematically developed by Joachim Schummer, who observes: “Because it seems hard to decide whether chemistry more resembles physics, biology, technology, or whatever, I propose to handle it as its own type of science” (Schummer 1997, 329–330; cf. Schummer 2006; see also, e.g., van Brakel 1999, 134; 2000, 71–73). Understanding chemistry as its own type of science emphasizes the experimental nature of chemistry and its contrast to the experimental basis of physics. Drawing on historical and scientometric studies, it has been argued that in contrast to natural history; to biology as an initially descriptive, empirical-inductive science; and to physics—as the epitome of mathematical, hypothetico-deductive science for which experiments(in which measurements are primary) are only tools for testing theories, thus keeping theoretical knowledge connected with “empirical reality”; and, on the other hand, of natural history—“chemistry has always been the laboratory science per se, such that still in the nineteenth century the term ‘laboratory’ denoted a place for experimental research in which chemical operations were performed” (Nye 1993, 50). The chemical laboratory became the model for all the other laboratory sciences when they replaced “thought experiments” by real experiments. Although chemistry is no longer the only experimental science, it is by far the biggest one and historically the model for all others” (Schummer 2004, 397–398).
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Nitzan, Abraham. "The Spin–Boson Model." In Chemical Dynamics in Condensed Phases. Oxford University Press, 2006. http://dx.doi.org/10.1093/oso/9780198529798.003.0018.

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In a generic quantum mechanical description of a molecule interacting with its thermal environment, the molecule is represented as a few level system (in the simplest description just two, for example, ground and excited states) and the environment is often modeled as a bath of harmonic oscillators. The resulting theoretical framework is known as the spin–boson model, a term that seems to have emerged in the Kondo problem literature (which deals with the behavior of magnetic impurities in metals) during the 1960s, but is now used in a much broader context. Indeed, it has become one of the central models of theoretical physics, with applications in physics, chemistry, and biology that range far beyond the subject of this book. Transitions between molecular electronic states coupled to nuclear vibrations, environmental phonons, and photon modes of the radiation field fall within this class of problems. The present chapter discusses this model and some of its mathematical implications. The reader may note that some of the subjects discussed in Chapter 9 are reiterated here in this more general framework. In Sections 2.2 and 2.9 we have discussed the dynamics of the two-level system and of the harmonic oscillator, respectively. These exactly soluble models are often used as prototypes of important classes of physical system. The harmonic oscillator is an exact model for a mode of the radiation field and provides good starting points for describing nuclear motions in molecules and in solid environments. It can also describe the short-time dynamics of liquid environments via the instantaneous normal mode approach. In fact, many linear response treatments in both classical and quantum dynamics lead to harmonic oscillator models: Linear response implies that forces responsible for the return of a system to equilibrium depend linearly on the deviation from equilibrium—a harmonic oscillator property! We will see a specific example of this phenomenology in our discussion of dielectric response in Section 16.9.
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Burger, K., L. Nagy, and B. Gyurcsik. "The structure of metal complexes of small models of glycoproteins in aqueous solution." In Studies in Physical and Theoretical Chemistry, 213–19. Elsevier, 1995. http://dx.doi.org/10.1016/s0167-6881(06)80779-2.

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Lakhno, Victor D. "Nonlinear models in DNA conductivity." In Modern Methods for Theoretical Physical Chemistry of Biopolymers, 461–81. Elsevier, 2006. http://dx.doi.org/10.1016/b978-044452220-7/50088-5.

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Koslowski, Thorsten, Tobias Cramer, and Nadine Utz. "Atomistic models of biological charge transfer." In Modern Methods for Theoretical Physical Chemistry of Biopolymers, 451–59. Elsevier, 2006. http://dx.doi.org/10.1016/b978-044452220-7/50087-3.

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Lohikoski, Raimo A., and Aatto Laaksonen. "Simple models for nonlinear states of double-helix DNA." In Modern Methods for Theoretical Physical Chemistry of Biopolymers, 333–55. Elsevier, 2006. http://dx.doi.org/10.1016/b978-044452220-7/50081-2.

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Suresh, P. "Novel Beam Shaping." In Theoretical Models and Experimental Approaches in Physical Chemistry, 337–52. Apple Academic Press, 2018. http://dx.doi.org/10.1201/b22324-16.

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Joshi, Rajesh a. "Annealing Induced Physicochemical and Optoelectronic Property Modifications in Zno Thin Film." In Theoretical Models and Experimental Approaches in Physical Chemistry, 89–100. Apple Academic Press, 2018. http://dx.doi.org/10.1201/b22324-3.

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Laxmi, Shabnam Khan, Eram Sharmin, Fahmina Zafar, and Nahid Nishat. "Chapter 1 Coordination Polymers: A Brief Overview from Synthesis to Advanced Applications." In Theoretical Models and Experimental Approaches in Physical Chemistry, 3–56. Apple Academic Press, 2018. http://dx.doi.org/10.1201/b22324-1.

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Torrens, Francisco, and Gloria Castellano. "Molecular Classification of 2-Phenylindole-3-Carbaldehydes as Potential Antimitotic Agents in Human Breast Cancer Cells." In Theoretical Models and Experimental Approaches in Physical Chemistry, 221–48. Apple Academic Press, 2018. http://dx.doi.org/10.1201/b22324-10.

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Conference papers on the topic "Chemistry, Physical and theoretical – Mathematical models"

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Smetanin, Denis S., and Victor N. Voronov. "Application of Technological Algorithms and Mathematical Modelling in Cycle Chemistry Monitoring Systems." In ASME 8th Biennial Conference on Engineering Systems Design and Analysis. ASMEDC, 2006. http://dx.doi.org/10.1115/esda2006-95087.

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Most Russian fossil fuelled power plants equipped with cycle chemistry monitoring systems (CCMS), as a tool to maintain water chemistry within operating limits, use these systems in informative mode only without performing any particular control function. Modern modeling methods allow for the optimizing of water chemistry control. According to the Russian guidelines, CCMS of a single unit depending on its type (drum or once-through boiler) should be based on on-line monitoring performed by 25–35 chemical analyzers; 50–100 “grab” sample analyses (daily) and about 20 on-line monitored operating parameters. Significant volume of the incoming information needs to be organized and presented to operating personnel in order to improve and optimize water chemistry at power plants, which is the main idea of CCMS, this can be achieved by implementing technological algorithms and modeling in the systems. Most of the operating CCMS are supplied with alarms to indicate water chemistry failure, alerting the operating personnel but not informing them about the danger and gravity of the event. The use of water chemistry evaluating algorithms based on system of indices provides data analysis for the operating personnel informing them on the danger of the event. Implementation of CCMS at power plants should change the role of laboratory monitoring from routine to diagnostic. The application of theoretical and experimental dependencies of different water quality parameters can be used for water chemistry optimization. In order to predict impurity distribution and deposit build-up on heat transfer surfaces and turbine blades, mathematical models of thermal cycles based on balance equations can be used in CCMS. Such models can be formed for ion-impurities, silica acid and corrosion products. Another type of model predicts impurity behavior in the event of deteriorating feed water chemistry. By means of such models operating personnel receive information about the time available to prevent steam chemistry failure. The model results should be compared with the available impurities solubility data. The majority of power plants have their particular water chemistry problems and technological disadvantages, which together with preventive and emergency measures are described in water chemistry guidelines applied at power plants. The application of logical algorithms based on these guidelines can be used in CCMS as an informative support to operating personnel in case of water chemistry failure. All the algorithms and mathematical models should only be used after their refinement to the individual power plant.
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Quinones, Aisman, Rafael Goytisolo, Jorge Moya, and Roger Ocampo. "New Mathematical Model for the Form Factor of Involute Spur Gear’s Teeth." In ASME 2005 International Mechanical Engineering Congress and Exposition. ASMEDC, 2005. http://dx.doi.org/10.1115/imece2005-80425.

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In this paper, a theoretical research is made on the influence of the friction force, the profile shift coefficient and the radial component of the normal force in the Form Factor applicable to the stress on spur gears’ teeth. A Gear’s FEM model was establish with the best approach to the real physical models, for the validation of the New Form Factor Model elaborated and then, the stress calculation in gear tooth root. Finally Using FEA and Multiple Lineal Regression, a new expression for the calculation of the stress concentration coefficient in the feet of the tooth, in function of the number of teeth and of the correction coefficient, was found.
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Cavina, Nicolo`. "Measurement of Exhaust Gas Temperatures: Theoretical and Experimental Analysis." In ASME 2002 Internal Combustion Engine Division Fall Technical Conference. ASMEDC, 2002. http://dx.doi.org/10.1115/icef2002-539.

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The optimal management of the three-way catalytic converter is today widely recognized as one of the means to further reduce Spark Ignition (SI) engine polluting emissions, and therefore to respect future emission regulations. Its conversion efficiency is strictly dependent on the operating temperature, and most engine control strategies are today either based on mathematical models that determine such temperature as a function of the engine operating conditions, or on its direct measurement. It is therefore useful to investigate the errors that could arise when measuring exhaust gas temperatures, either during model identification tests or on board the vehicle. The paper presents a theoretical and experimental analysis on the phenomena that could lead to relevant measurement errors in such applications. A physical model of the heat transfer phenomena that take place in the exhaust manifold has been developed to estimate both the exhaust gas temperatures and the error that would arise while measuring them with typical sensors such as thermocouples. The exhaust manifold of a 1.2 liter SI engine was equipped with different types of sensors for the model identification and validation phases.
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Ma, Yingying, Wenxi Tian, Guanghui Su, Libo Qian, Youjia Zhang, Yanping Huang, Yanlin Wang, and Suizheng Qiu. "Theoretical Research on Flow Instability in Parallel Channels Under Motion Conditions." In 2013 21st International Conference on Nuclear Engineering. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/icone21-16476.

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In motion conditions, in addition to gravitational acceleration, a new acceleration was developed and it was added to the thermal hydraulics characteristics in flow channels. The additional acceleration leads to the different thermal hydraulic characteristics and will trigger the flow oscillation and even flow instability in parallel channels. In order to study the effect of the additional acceleration on the flow oscillation, the corresponding physical models are established in this work. Through the deduction of the mathematical model, the code for flow instability under motion conditions with Gear algorithm is developed. The flow oscillation curves, critical power, marginal stability boundary (MSB) are obtained. After comparison and analysis, it is found that some motion conditions lead to flow periodic oscillation. Different flow passage position results in different oscillation amplitudes. The marginal stability boundaries (MSB) under different motion conditions fit well, that is, the effect of motion conditions on MSB is small. Number of channels has little effect; however, channel arrangement influences the flow in every channel. These conclusions are of great significance in marine reactor design.
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Su, Yali, Jian Feng, Wenxi Tian, Suizheng Qiu, and Guanghui Su. "Theoretical Study on the Flow Instability of Supercritical Water in the Parallel Channels." In 2012 20th International Conference on Nuclear Engineering and the ASME 2012 Power Conference. American Society of Mechanical Engineers, 2012. http://dx.doi.org/10.1115/icone20-power2012-54361.

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For the flow of the supercritical water (SCW), the fierce variation of density and specific volume possibly cause flow instability. Based on the structure of parallel channels, mathematical and physical models were established to simulate the flow and heat transfer characteristics of the supercritical water in the parallel channels with semi-implicit scheme and staggered mesh scheme. Flow instability of super-critical water was obtained by using the little perturbation method. Pseudo-subcooling number (NSUB) and pseudo-phase change number (NPCH) are defined based on the property of SCW. The marginal stability boundary (MSB) is obtained with using the NSUB and NPCH. The effects of mass flow rate, inlet temperature and system pressure on the flow instability boundary were also investigated. When increasing the mass flows and system pressure, decreasing the heat flux, the stability in the parallel channels increases. The effect of inlet temperature in the low pseudo-subcooling number region is different from that in high pseudo-subcooling number region.
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Ekici, O., V. K. Bokka, O. A. Ezekoye, and R. D. Matthews. "A Numerical Study of Spark Ignition." In ASME 2004 Internal Combustion Engine Division Fall Technical Conference. ASMEDC, 2004. http://dx.doi.org/10.1115/icef2004-0884.

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We present theoretical models to simulate spark discharge and ignition. Two models are presented. The first model considers simplified fluid mechanics with chemistry effects. The second model utilizes more sophisticated flow with no chemistry. The simplified model incorporates physical models of breakdown and chemical kinetics of combustion with species and energy equations solved using a control volume method. A three-step mechanism is used to simulate chemical kinetics for fuel combustion and nitrogen chemistry. Dissociation and ionization in the plasma are included by assuming local thermal equilibrium. The second model simulates a spark discharge in air with more complete physics of flow using a high order numerical method, which shows the evolution of the shock wave and a torus-like plasma kernel.
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Bazilo, Constantine, Alvydas Zagorskis, Oleg Petrishchev, Yulia Bondarenko, Vasyl Zaika, and Yulia Petrushko. "Modelling of Piezoelectric Transducers for Environmental Monitoring." In Environmental Engineering. VGTU Technika, 2017. http://dx.doi.org/10.3846/enviro.2017.008.

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World Health Organization (WHO) defined health as being “a state of complete physical, mental, and social well-being and not merely the absence of disease or infirmity”. Physical factors (noise, vibration, electromagnetic fields, ionized radiation, etc.) may have a negative influence on both the environment and the health of population. Piezoelectric sensors have been employed in different fields such as medical analysis, environmental monitoring, etc. The object of the research is piezoelectric sensors for environmental monitoring and their simulation. Currently, there are no reliable and valid methods of constructing of mathematical models of piezoelectric transducers, which could be used as a theoretical basis for calculating characteristics and parameters of this class of functional elements of modern piezoelectronics. In most papers the described methods of transformers simulation are mostly based on the use of equivalent electrical circuits and it does not allow analysing stress-strain state of solids with piezoelectric effects. The final goal of mathematical modelling of vibrating piezoelectric elements is a qualitative and quantitative description of characteristics and parameters of existing electrical and elastic fields. Physical processes in piezoelectric transducers which occur using axially symmetric radial oscillations of piezoceramic disk are considered.
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Mecham, Travis, Galen Stanley, Michael Pelletier, and Jim C. P. Liou. "High Speed Data Communications and High Speed Leak Detection Models: Impact of Thermodynamic Properties for Heated Crude Oil in Large Diameter, Insulated Pipelines — Application Pacific Pipeline System." In 2000 3rd International Pipeline Conference. American Society of Mechanical Engineers, 2000. http://dx.doi.org/10.1115/ipc2000-241.

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Recent advances in SCADA and leak detection system technologies lead to higher scan rates and faster model speeds. As these model speeds increase and the inherent mathematical uncertainties in implicit method solutions are reduced, errors and uncertainties in measurement of the physical properties of the fluids transported by pipeline come to dominate the confidence calculations for computer generated leak alerts in the control center. The ability to collect more data must be supported by the need for better model data in order to achieve optimal leak detection system performance. This is particularly true when the products transported are non-homogeneous and have strong viscosity-vs-temperature relationships. These are characteristics of crude oils in California’s San Joaquin Valley where significant heating is required to pump these oils in an efficient manner. Proper characterization and correct mathematical expression of these physical properties in leak models has become critical. This paper presents these new developments in the context of an implementation of this new technology for the Pacific Pipeline System (PPS). PPS is a recently constructed and commissioned 209 km (130-mile), 50.8 cm (20″) diameter, insulated, hot crude oil pipeline between the southern portion of California’s San Joaquin Valley and refineries in the Los Angeles basin. Operational temperatures in this line vary from ambient to 82.2°C (180°F) with pressures ranging from 345 kPa (50 psi) to 11,720 kPa (1700 psi). Due to the unique geometry of the line, facilities along the route include pumping stations, metering stations and numerous “throttle-type” pressure reduction facilities. On PPS, a high-speed leak detection model is supported by a fiber optic (OC-1) communication backbone with data rate capacities in excess of 50 Megabits Per Second (MPS). Total scan times for the distributed communication system have been reduced to 1/4 second — each facility reports data to the SCADA host four times each second. A corresponding 1/4 second leak detection model cycle leads to selection of Methods of Characteristics segments on the order of 260 meters (850 feet). This resolution, in conjunction with the advanced instrumentation package of PPS, makes detection of very small leaks realizable. This paper starts with an overview of the system and combines a mix of the theoretical requirements imposed by the mathematical solutions with a practical description of the laboratory procedures and propagated experimental errors. The paper reviews temperature-related errors and uncertainties and their influence on leak detection performance.
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Lortz, Wolfgang, and Radu Pavel. "New Perspectives Regarding the Chip Formation Process of Ti-6Al-4V." In ASME 2021 16th International Manufacturing Science and Engineering Conference. American Society of Mechanical Engineers, 2021. http://dx.doi.org/10.1115/msec2021-63805.

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Abstract The mathematical, physical and morphological characteristics of the chip formation process during cutting of Ti-6Al-4V will be analyzed and presented in this paper. In recent years titanium has received more attention due to their unique material properties, such as light weight by height strength, small deformation at high temperatures, low brittleness at low temperatures, and nearly no oxidation at high temperatures, but with the disadvantage that it is difficult to machine. A lot of investigations have been conducted to solve the complex process of machining. But the real complex phenomena at the cutting edge can’t be explained with the help of simplified models. This paper presents a new mathematical-physical model describing the process mechanics leveraging two kinds of friction to explain the metal behavior to strain and stress with self-hardening or softening effects, and the dynamic chip formation behavior due to strain rate discontinuity. All these influencing parameters have an interdependent relationship; thus, they cannot be analyzed separately. The resultant deformation process leads to a grid deformation pattern in the relevant region of the transversal section of a chip that can be used for comparing the theoretical solution with the experimental result. This deformation pattern is the only characteristic that will not disappear after machining. As long as the theoretical results are found to be in agreement with the experimental data of the produced segmented chip, we can be sure, that the models integrating the friction conditions, strain-stress, and metallurgical conditions are correctly developed. In approaching these problems, it is difficult to choose the relevant machining conditions, because a “quick-stop” test is difficult to produce. The reason might be the existing contact conditions at the tool-chip interface, which has an intensive connection due to the diffusion process. Therefore, two different cutting velocities were chosen with the hope that the diffusion is not too intensive; (one slow velocity with vc = 12.5 m/min and a higher velocity with vc = 100 m/min). In addition, a photomicrograph of a chip was taken for the validation process between theoretical and experimental results. Furthermore, the existing temperatures in the contacting zone as well as in the chip formation area could be developed and are discussed and presented in this paper.
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Khandaker, M., and S. Ekwaro-Osire. "Development of a Product Development Lab Course: Application of Theoretical, FEA and Experimental Techniques." In ASME 2008 International Mechanical Engineering Congress and Exposition. ASMEDC, 2008. http://dx.doi.org/10.1115/imece2008-68929.

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Finite Element Analysis (FEA) and experimental techniques based laboratory courses are used in the mechanical engineering curriculum to equip students with numerical and experimental abilities to solve design problems. Review of mechanical engineering curricula in US universities found no definite structure for the numerical and experimental based laboratory courses to support the core courses. Also, the authors found that due to lack of knowledge about the application of finite element analysis and lack of collaboration of experimental laboratories in the universities and colleges, students are unable to apply theory, numerical tool and experiment, when it comes to complete product design. To be effective product development engineers, students have to know how to use these engineering tools effectively for various mechanical systems to design a product with perfection. This motivated the authors to develop, teach, and evaluate a laboratory course before the senior design project, where students will have hands on experience with product design. The application of theoretical, numerical and experimental techniques, and their interconnectedness, will also be addressed in this new course. The main three learning objectives of this course were: (1) the ability to apply physical and mathematical models to analyze or design the mechanical systems; (2) the ability to use numerical tools (e.g., FEA) and a fundamental understanding of the limitations of such tools; and (3) the ability to correlate the theoretical knowledge with FEA and experimental findings. Some of the issues observed from the previously taught FEA laboratory related course are: (1) students do not understand how to use FEA tools in practical design problems; (2) students are unable to relate the theory with numerical and experimental result; (3) students do not understand the importance of verification of numerical results; and (4) students with knowledge of a particular analysis background have problems setting up the product design requirements dealing with different analysis systems. To overcome these difficulties, the proposed course will select design problems related to heat, fluid, vibration, and fracture and examine the overall design process including preliminary design, material selection, manufacturing, analysis, and testing. Simulating the complexity of “real world” engineering will prepare students for their senior design projects. The main benefits of this course are: (1) application of theoretical, numerical, and experimental techniques to solve a design problem, and (2) hands on experience with design problems.
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