Log in

Relevant bibliographies by topics / Predictive thermodynamic modeling / Journal articles

To see the other types of publications on this topic, follow the link: Predictive thermodynamic modeling.

Journal articles on the topic 'Predictive thermodynamic modeling'

Author: Grafiati

Published: 4 June 2021

Last updated: 1 February 2022

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the top 50 journal articles for your research on the topic 'Predictive thermodynamic modeling.'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Browse journal articles on a wide variety of disciplines and organise your bibliography correctly.

1

Mirmehrabi, Mahmoud, Sohrab Rohani, and Luisa Perry. "Thermodynamic modeling of activity coefficient and prediction of solubility: Part 1 predictive models." Journal of Pharmaceutical Sciences 95, no. 4 (2006): 790–97. http://dx.doi.org/10.1002/jps.20560.

Full text

APA, Harvard, Vancouver, ISO, and other styles

2

Ziefuss, Matthias, Nader Karimi, Florian Ries, Amsini Sadiki, and Amirfarhang Mehdizadeh. "Entropy Generation Assessment for Wall-Bounded Turbulent Shear Flows Based on Reynolds Analogy Assumptions." Entropy 21, no. 12 (2019): 1157. http://dx.doi.org/10.3390/e21121157.

Full text

Abstract:

Heat transfer modeling plays a major role in design and optimization of modern and efficient thermal-fluid systems. Further, turbulent flows are thermodynamic processes, and thus, the second law of thermodynamics can be used for critical evaluations of such heat transfer models. However, currently available heat transfer models suffer from a fundamental shortcoming: their development is based on the general notion that accurate prediction of the flow field will guarantee an appropriate prediction of the thermal field, known as the . In this work, an assessment of the capability of the in predi

APA, Harvard, Vancouver, ISO, and other styles

3

Ahmadinejad, Neda, Fatemeh Shafiei, and Tahereh Momeni Isfahani. "Quantitative Structure- Property Relationship (QSPR) Investigation of Camptothecin Drugs Derivatives." Combinatorial Chemistry & High Throughput Screening 21, no. 7 (2018): 533–42. http://dx.doi.org/10.2174/1386207321666180927102836.

Full text

Abstract:

Aim and Objective: Quantitative Structure- Property Relationship (QSPR) has been widely developed to derive a correlation between chemical structures of molecules to their known properties. In this study, QSPR models have been developed for modeling and predicting thermodynamic properties of 76 camptothecin derivatives using molecular descriptors. Materials and Methods: Thermodynamic properties of camptothecin such as the thermal energy, entropy and heat capacity were calculated at Hartree–Fock level of theory and 3-21G basis sets by Gaussian 09. Results: The appropriate descriptors for the st

APA, Harvard, Vancouver, ISO, and other styles

4

Salimi, Morteza, Bahman Zarenezhad, Hossein Fakhraian, and Ebrahim Choobdari. "Thermodynamic Modeling of Chiral Compounds Solubility Using Correlative and Predictive Models." Journal of Applied Solution Chemistry and Modeling 4, no. 3 (2015): 143–51. http://dx.doi.org/10.6000/1929-5030.2015.04.03.2.

Full text

APA, Harvard, Vancouver, ISO, and other styles

5

Ahmadvand, Seyedsaied, Mohammadreza Elahifard, Bijan Peik, Reza Behjatmanesh-Ardakani, Behrooz Abbasi, and Bahman Abbasi. "Predictive Modeling of Corrosion in Al/Mg Dissimilar Joint." ChemEngineering 3, no. 3 (2019): 70. http://dx.doi.org/10.3390/chemengineering3030070.

Full text

Abstract:

In the absence of any abnormality (standard conditions), the gradient of any mechanical/thermodynamic stress would be intensified at the dissimilar joint due to an abrupt change in the chemical composition. This paper aims to investigate the effect of delocalizing this stress by imposing an optimum chemical gradient within the dissimilar joint. In this work, we computationally demonstrated that a homogenous distribution of magnesium atoms in the aluminum (100) structure with a specific chemical gradient could potentially reduce the susceptibility of the Mg/Al dissimilar joint towards micro-gal

APA, Harvard, Vancouver, ISO, and other styles

6

Bogdanic, Grozdana. "Group contribution methods for estimating the properties of polymer systems." Chemical Industry 60, no. 11-12 (2006): 287–305. http://dx.doi.org/10.2298/hemind0612289b.

Full text

Abstract:

Polymer materials are nowadays used in a wide range of technological applications. Reliable knowledge of the thermo physical properties of pure polymers and their mixtures in the whole composition and a wide temperature and pressure range determines whether a given polymer is suitable for a specific application. On the other hand, accurate knowledge of the thermodynamic properties of the systems is a vital prerequisite for computer-aided syntheses, design, and the optimization of industrial polymer processes. However, the experimental data on polymer solubility are often scarce, and at this po

APA, Harvard, Vancouver, ISO, and other styles

7

Chayjan, R. A., and M. Esna-Ashari. "Modeling of heat and entropy sorption of maize (cv. Sc704): neural network method." Research in Agricultural Engineering 56, No. 2 (2010): 69–76. http://dx.doi.org/10.17221/37/2009-rae.

Full text

Abstract:

Equilibrium moisture content of maize affects its values of dehydration heat and entropy. Precise prediction of heat and entropy with regard to its equilibrium moisture content is a simple and fast method for proper estimation of energy required for dehydration of maize and simulation of dried maize storage. Artificial neural network and thermodynamic equations for computation of maize heat and entropy of sorption were used, as a new method. The artificial neural network method for prediction of the equilibrium moisture content of maize was utilized. The heat of sorption of maize is predicted

APA, Harvard, Vancouver, ISO, and other styles

8

Kranthi Kumar, V., Sukanya Dhar, Tanushree H. Choudhury, S. A. Shivashankar, and Srinivasan Raghavan. "A predictive approach to CVD of crystalline layers of TMDs: the case of MoS2." Nanoscale 7, no. 17 (2015): 7802–10. http://dx.doi.org/10.1039/c4nr07080a.

Full text

Abstract:

A generic approach suitable to all TMDs has been demonstrated. Thermodynamic modeling identifies the appropriate CVD process window and the growth is controlled by tuning the vapor phase supersaturation. Consequently MoS<sub>2</sub> growth, bulk to monolayers, has been achieved.

APA, Harvard, Vancouver, ISO, and other styles

9

Abutaqiya, Mohammed I. L., Caleb J. Sisco, and Francisco M. Vargas. "A Predictive Thermodynamic Framework for Modeling Density and Phase Behavior of Petroleum Fluids." Energy & Fuels 34, no. 4 (2020): 4497–507. http://dx.doi.org/10.1021/acs.energyfuels.0c00353.

Full text

APA, Harvard, Vancouver, ISO, and other styles

10

Bhamidi and Abolins. "A Thermodynamic Approach for the Prediction of Oiling Out Boundaries from Solubility Data." Processes 7, no. 9 (2019): 577. http://dx.doi.org/10.3390/pr7090577.

Full text

Abstract:

Many pharmaceutical molecules, fine chemicals, and proteins exhibit liquid–liquid phase separation (LLPS, also known as oiling out) during solution crystallization. LLPS is of significant concern in crystallization process development, as oiling out can compromise the effectiveness of a crystallization and can lead to operational problems. A comprehensive methodology that allows a process scientist/engineer to characterize the various phase boundaries relevant to oiling out is currently lacking. In this work, we present a modeling framework useful in predicting the binodal, spinodal, and gelat

APA, Harvard, Vancouver, ISO, and other styles

11

Bezaze, Hassina, and Abdeslam-Hassen Meniai. "A predictive approach for thermodynamic modeling of solubility in supercritical fluids using genetic algorithm." International Journal of Hydrogen Energy 42, no. 17 (2017): 12920–25. http://dx.doi.org/10.1016/j.ijhydene.2017.01.041.

Full text

APA, Harvard, Vancouver, ISO, and other styles

12

Spear, Karl E., Theodore M. Besmann, and Edward C. Beahm. "Thermochemical Modeling of Glass: Application to High-Level Nuclear Waste Glass." MRS Bulletin 24, no. 4 (1999): 37–44. http://dx.doi.org/10.1557/s0883769400052179.

Full text

Abstract:

Despite the obvious importance of understanding the chemistry of oxide glass materials, predictive thermochemical modeis of complex glasses have not yet been developed. Such modeis are important for technologies such as the disposal of high-level nuclear and transuranic waste (HLW), which are currently fore-seen as being incorporated in a host glass for permanen t Sequestration. A large number of glasses have been explored, with a borosilicate glass being the typical base composition. An example of the complexity of such a HLW glass is given in Table I. This article discusses our at-tempts to

APA, Harvard, Vancouver, ISO, and other styles

13

Pelalak, Rasool, Behnam Rahzani, Aliakbar Khoshmaram, et al. "Predictive thermodynamic modeling and experimental measurements on solubility of active pharmaceutical ingredient: Lornoxicam case study." Journal of Molecular Liquids 326 (March 2021): 115285. http://dx.doi.org/10.1016/j.molliq.2021.115285.

Full text

APA, Harvard, Vancouver, ISO, and other styles

14

Brinzei, Mihaela, Amalia Stefaniu, Olga Iulian, and Oana Ciocirlan. "Density Functional Theory (DFT) and Thermodynamics Calculations of Amino Acids with Polar Uncharged Side Chains." Chemistry Proceedings 3, no. 1 (2020): 56. http://dx.doi.org/10.3390/ecsoc-24-08420.

Full text

Abstract:

The goal of the present work was to evaluate the chemical reactivity of amino acids with polar uncharged side chains (serine, threonine, asparagine and glutamine) using density functional theory (DFT) and thermodynamics modeling by calculating a series of molecular descriptors and properties of their optimized geometries. The predictive calculations were achieved with Spartan software from Wavefunction, Inc. Irvine, CA, USA, hybrid algorithm B3LYP (Becke’s three-term functional; Lee, Yang, Parr exchange hybrid) and polarization basis set 6-31G(d,p) for equilibrium geometry at ground state in v

APA, Harvard, Vancouver, ISO, and other styles

15

Kryukov, O. V., S. E. Stepanov, and A. B. Vasenin. "MODELING AND MONITORING OF THERMODYNAMIC PROCESSES IN SYNCHRONOUS ELECTRIC MOTORS." Kontrol'. Diagnostika, no. 262 (April 2020): 28–35. http://dx.doi.org/10.14489/td.2020.04.pp.028-035.

Full text

Abstract:

Methods are given for the mathematical description of thermodynamic processes in the insulation of drive motors of alternating current megawatt class. The paper presents the requirements for equipping monitoring systems of the main technological equipment and electric machines, in particular, which regulate the monitoring of working capacity, reliability and safety of equipment using reliable technical and software tools. The most appropriate when choosing a monitoring model for synchronous motors is a functional diagnostic model, when using which the input actions of elementary checks are det

APA, Harvard, Vancouver, ISO, and other styles

16

Kryukov, O. V., S. E. Stepanov, and A. B. Vasenin. "MODELING AND MONITORING OF THERMODYNAMIC PROCESSES IN SYNCHRONOUS ELECTRIC MOTORS." Kontrol'. Diagnostika, no. 262 (April 2020): 28–35. http://dx.doi.org/10.14489/td.2020.04.pp.028-035.

Full text

Abstract:

Methods are given for the mathematical description of thermodynamic processes in the insulation of drive motors of alternating current megawatt class. The paper presents the requirements for equipping monitoring systems of the main technological equipment and electric machines, in particular, which regulate the monitoring of working capacity, reliability and safety of equipment using reliable technical and software tools. The most appropriate when choosing a monitoring model for synchronous motors is a functional diagnostic model, when using which the input actions of elementary checks are det

APA, Harvard, Vancouver, ISO, and other styles

17

Çelekli, Abuzer, Barış Tanrıverdi, and Hüseyin Bozkurt. "Predictive modeling of removal of Lanaset Red G on Chara contraria; kinetic, equilibrium, and thermodynamic studies." Chemical Engineering Journal 169, no. 1-3 (2011): 166–72. http://dx.doi.org/10.1016/j.cej.2011.02.077.

Full text

APA, Harvard, Vancouver, ISO, and other styles

18

Boutselis, George I., Ethan N. Evans, Marcus A. Pereira, and Evangelos A. Theodorou. "Leveraging Stochasticity for Open Loop and Model Predictive Control of Spatio-Temporal Systems." Entropy 23, no. 8 (2021): 941. http://dx.doi.org/10.3390/e23080941.

Full text

Abstract:

Stochastic spatio-temporal processes are prevalent across domains ranging from the modeling of plasma, turbulence in fluids to the wave function of quantum systems. This letter studies a measure-theoretic description of such systems by describing them as evolutionary processes on Hilbert spaces, and in doing so, derives a framework for spatio-temporal manipulation from fundamental thermodynamic principles. This approach yields a variational optimization framework for controlling stochastic fields. The resulting scheme is applicable to a wide class of spatio-temporal processes and can be used f

APA, Harvard, Vancouver, ISO, and other styles

19

Consuegra, Franklin, Antonio Bula, Wilson Guillín, Jonathan Sánchez, and Jorge Duarte Forero. "Instantaneous in-Cylinder Volume Considering Deformation and Clearance due to Lubricating Film in Reciprocating Internal Combustion Engines." Energies 12, no. 8 (2019): 1437. http://dx.doi.org/10.3390/en12081437.

Full text

Abstract:

A new methodology for predicting the real instantaneous in-cylinder volume in the combustion chamber of a reciprocating internal combustion engine is implemented. The mathematical model developed as part of this methodology, takes into consideration the deformations due to pressure and inertial forces, via a deformation constant adjusted through ANSYS®, using a high-precision CAD model of a SOKAN SK-MDF300 engine. The deformation constant was obtained from the CAD model using the computational tool ANSYS® and the pressure data was obtained from the engine running at three regimes: 1500, 2500,

APA, Harvard, Vancouver, ISO, and other styles

20

Zhou, Hongyu, Yulong Ying, Jingchao Li, and Yaofei Jin. "Long-short term memory and gas path analysis based gas turbine fault diagnosis and prognosis." Advances in Mechanical Engineering 13, no. 8 (2021): 168781402110377. http://dx.doi.org/10.1177/16878140211037767.

Full text

Abstract:

At present, the main purpose of gas turbine fault prediction is to predict the performance decline trend of the whole system, but the quantitative and thorough performance health index (PHI) research of every major component is lacking. Regarding the issue above, a long-short term memory and gas path analysis (GPA) based gas turbine fault diagnosis and prognosis method is proposed, which realizes the coupling of fault diagnosis and prognosis process. The measurable gas path parameters (GPPs) and the health parameters (HP) of every main component of the goal engine are obtained through the adap

APA, Harvard, Vancouver, ISO, and other styles

21

Bakkal Gula, C., E. Bilgin Simsek, D. Duranoglu, and U. Beker. "An experimental design approach for modeling As(V) adsorption from aqueous solution by activated carbon." Water Science and Technology 71, no. 2 (2014): 203–10. http://dx.doi.org/10.2166/wst.2014.491.

Full text

Abstract:

The present paper discusses response surface methodology as an efficient approach for predictive model building and optimization of As(V) adsorption on activated carbon derived from a food industry waste: peach stones. The objectives of the study are application of a three-factor 23 full factorial and central composite design technique for maximizing As(V) removal by produced activated carbon, and examination of the interactive effects of three independent variables (i.e., solution pH, temperature, and initial concentration) on As(V) adsorption capacity. Adsorption equilibrium was investigated

APA, Harvard, Vancouver, ISO, and other styles

22

Choi, Yoon-Seok, Deli Duan, Shengli Jiang, and Srdjan Nešić. "Mechanistic Modeling of Carbon Steel Corrosion in a Methyldiethanolamine (MDEA)-Based Carbon Dioxide Capture Process." Corrosion 69, no. 6 (2013): 551–59. http://dx.doi.org/10.5006/0695.

Full text

Abstract:

A predictive model was developed for corrosion of carbon steel in carbon dioxide (CO2)-loaded aqueous methyldiethanolamine (MDEA) systems, based on modeling of thermodynamic equilibria and electrochemical reactions. The concentrations of aqueous carbonic and amine species (CO2, bicarbonate [HCO3−], carbonate [CO32−], MDEA, and protonated MDEA [MDEAH+]) as well as pH values in the MDEA solution were calculated. The water chemistry model showed a good agreement with experimental data for pH and CO2 loading, with an improved correlation upon use of activity coefficients. The electrochemical corro

APA, Harvard, Vancouver, ISO, and other styles

23

Mohammadi, Amir H., and Dominique Richon. "Development of Predictive Techniques for Estimating Liquid Water-Hydrate Equilibrium of Water-Hydrocarbon System." Journal of Thermodynamics 2009 (February 25, 2009): 1–12. http://dx.doi.org/10.1155/2009/120481.

Full text

Abstract:

In this communication, we review recent studies by these authors for modeling the -H equilibrium. With the aim of estimating the solubility of pure hydrocarbon hydrate former in pure water in equilibrium with gas hydrates, a thermodynamic model is introduced based on equality of water fugacity in the liquid water and hydrate phases. The solid solution theory of Van der Waals-Platteeuw is employed for calculating the fugacity of water in the hydrate phase. The Henry's law approach and the activity coefficient method are used to calculate the fugacities of the hydrocarbon hydrate former and wate

APA, Harvard, Vancouver, ISO, and other styles

24

Zielinski, Daniel Craig, Arjun Patel, and Bernhard O. Palsson. "The Expanding Computational Toolbox for Engineering Microbial Phenotypes at the Genome Scale." Microorganisms 8, no. 12 (2020): 2050. http://dx.doi.org/10.3390/microorganisms8122050.

Full text

Abstract:

Microbial strains are being engineered for an increasingly diverse array of applications, from chemical production to human health. While traditional engineering disciplines are driven by predictive design tools, these tools have been difficult to build for biological design due to the complexity of biological systems and many unknowns of their quantitative behavior. However, due to many recent advances, the gap between design in biology and other engineering fields is closing. In this work, we discuss promising areas of development of computational tools for engineering microbial strains. We

APA, Harvard, Vancouver, ISO, and other styles

25

Romero, Alberto, Ricardo Chacartegui, and Emanuele Garone. "Modeling, Simulation and Optimal Operation of Multi-Extraction Packed-Bed Thermal Storage Systems." Energies 13, no. 9 (2020): 2247. http://dx.doi.org/10.3390/en13092247.

Full text

Abstract:

Solar thermal power technologies require storage systems to mitigate the natural variability of solar irradiation. Packed bed thermal storage systems (PBTES) offer a cost-effective solution using air as heat transfer fluid and rocks as a storage medium. Compared to its alternatives, however, PBTES presents a limited flexibility of operation due to the conventional unidirectional flow, which involves the progressive reduction of the outlet temperature during discharge and thus lowers the thermodynamic efficiency of the power cycle. The present study summarizes the progress on the design and opt

APA, Harvard, Vancouver, ISO, and other styles

26

Jacob, Aurélie, та Erwin Povoden-Karadeniz. "Predictive computations of intermetallic σ phase evolution in duplex steel. I) Thermodynamic modeling of σ phase in the Fe–Cr–Mn–Mo–Ni system". Calphad 71 (грудень 2020): 101998. http://dx.doi.org/10.1016/j.calphad.2020.101998.

Full text

APA, Harvard, Vancouver, ISO, and other styles

27

Nagarajan, Vijayanand, Raja Ganesan, Srinivasan Govindan, and Prabha Govindaraj. "Adsorptive Removal of As(V) from Aqueous Solution onto Steel Slag Recovered Iron – Chitosan Composite: Response Surface Modeling and Kinetics." Periodica Polytechnica Chemical Engineering 65, no. 2 (2021): 270–80. http://dx.doi.org/10.3311/ppch.17208.

Full text

Abstract:

In the present work iron particles was recovered by dry magnetic separation, from waste steel slag, doped with chitosan for adsorbent prepared, characterized and evaluated for the removal of As(V) from an aqueous solution. The adsorption of As(V) was optimized by using response surface methodology through Box-Behnken design model, which gave high correlation coefficient (R2 = 0.9175), and a predictive model of quadratic polynomial equation. Analysis of variance and Fischer's F-test were used to govern the parameters which interrupt the adsorption of As(V).The adsorbent was characterized by FTI

APA, Harvard, Vancouver, ISO, and other styles

28

Sur, Abhik, Sudip Mondal, and M. Kanoria. "Influence of Moving Heat Source on Skin Tissue in the Context of Two-Temperature Caputo–Fabrizio Heat Transport Law." Journal of Multiscale Modelling 11, no. 02 (2019): 2050002. http://dx.doi.org/10.1142/s175697372050002x.

Full text

Abstract:

Modeling and understanding heat transport and temperature variations within biological tissues and body organs are key issues in medical thermal therapeutic applications, such as hyperthermia cancer treatment. In this analysis, the bio-heat equation has been studied in the context of a new formulation using Caputo–Fabrizio (CF) heat transport law. The heat equation for this problem involving the Three-Phase (3P)-lag model under two-temperature theory. The Laplace transform technique is implemented to solve the governing equations. The influences of the CF order, the two-temperature parameter a

APA, Harvard, Vancouver, ISO, and other styles

29

Glotka, O., and V. Olshanetskii. "Properties of nickel-based superalloys of equiaxial crystallization." Innovative Materials and Technologies in Metallurgy and Mechanical Engineering, no. 1 (September 14, 2021): 19–23. http://dx.doi.org/10.15588/1607-6885-2021-2-3.

Full text

Abstract:

Purpose. The aim of the work is to obtain predictive regression models, with the help of which, it is possible to adequately calculate the mechanical properties of nickel-based superalloys of equiaxial crystallization, without carrying out preliminary experiments. Research methods. To find regularities and calculate the latest CALPHAD method was chosen, and modeling of thermodynamic processes of phase crystallization was performed. Results. As a result of experimental data processing, the ratio of alloying elements Kg¢ was proposed for the first time, which can be used to assess th

APA, Harvard, Vancouver, ISO, and other styles

30

Brereton, G. J., and R. R. Mankbadi. "Review of Recent Advances in the Study of Unsteady Turbulent Internal Flows." Applied Mechanics Reviews 48, no. 4 (1995): 189–212. http://dx.doi.org/10.1115/1.3005100.

Full text

Abstract:

Turbulent flow which undergoes organized temporal unsteadiness is a subject of great importance to unsteady aerodynamic and thermodynamic devices. Of the many classes of unsteady flows, those bounded by rigid smooth walls are particularly amenable to fundamental studies of unsteady turbulence and its modeling. These flows are presently being given increased attention as interest grows in the prospect of predicting non-equilibrium turbulence and because of their relevance to turbulence–acoustics interactions, in addition to their importance as unsteady flows in their own right. It is therefore

APA, Harvard, Vancouver, ISO, and other styles

31

Cui, Wanjing, Hongfang Hou, Jiaojiao Chen, Yafei Guo, Lingzong Meng, and Tianlong Deng. "Apparent molar volumes of sodium arsenate aqueous solution from 283.15 K to 363.15 K at ambient pressure: an experimental and thermodynamic modeling study." Pure and Applied Chemistry 92, no. 10 (2020): 1673–82. http://dx.doi.org/10.1515/pac-2019-1102.

Full text

Abstract:

AbstractDensities of the sodium arsenate aqueous solution with the molality varied from (0.04165 to 0.37306) mol · kg−1 were determined experimentally at temperature intervals of 5 K from 283.15 K to 363.15 K and ambient pressure using a precise Anton Paar Digital vibrating-tube densimeter. The apparent molar volumes (Vϕ), thermal expansion coefficient (α) and partial molar volume $({\bar V_{\rm{B}}})$ were obtained based on the results of density measurement. The 3D diagram of apparent molar volume against temperature and molality as well as the diagram of thermal expansion coefficient and pa

APA, Harvard, Vancouver, ISO, and other styles

32

Epanchintseva, Anna V., Ekaterina A. Gorbunova, Elena I. Ryabchikova, Inna A. Pyshnaya, and Dmitrii V. Pyshnyi. "Effect of Fluorescent Labels on DNA Affinity for Gold Nanoparticles." Nanomaterials 11, no. 5 (2021): 1178. http://dx.doi.org/10.3390/nano11051178.

Full text

Abstract:

Fluorophore (FD) labeling is widely used for detection and quantification of various compounds bound to nanocarriers. The systems, composed of gold nanoparticles (GNPs) and oligonucleotides (ONs) labeled with FDs, have wide applications. Our work was aimed at a systemic study of how FD structure (in composition of ON-FDs) influenced the efficiency of their non-covalent associates’ formation with GNPs (ON-FD/GNPs). We examined ONs of different length and nucleotide composition, and corresponding ON-FDs (FDs from a series of xanthene, polymethine dyes; dyes based on polycyclic aromatic hydrocarb

APA, Harvard, Vancouver, ISO, and other styles

33

Zhou, Bi Cheng, and Zi Kui Liu. "Modeling of Thermodynamic and Diffusion Properties in Ionic Materials." Diffusion Foundations 8 (July 2016): 1–30. http://dx.doi.org/10.4028/www.scientific.net/df.8.1.

Full text

Abstract:

In this chapter, the modeling techniques of the thermodynamic and diffusion properties based on density functional theory in ionic materials, specifically oxide ceramic materials or ionic conductor materials are reviewed. Section 1 is the introduction of this book chapter. Section 2 is devoted to introduce the modeling methods of first-principles finite temperature thermodynamics, including quasi-harmonic phonon calculations and the Debye model. In the phonon model, the frozen phonon method, the linear response method, and the newly developed mixed-space method to model ionic polar materials a

APA, Harvard, Vancouver, ISO, and other styles

34

Tomkins, Reginald P. T. "Preface." Pure and Applied Chemistry 81, no. 9 (2009): iv. http://dx.doi.org/10.1351/pac20098109iv.

Full text

Abstract:

&lt;div&gt;The 13th International Symposium on Solubility Phenomena and Related Equilibrium Processes (ISSP-13) was held at Trinity College, Dublin, Ireland, 27-31 July 2008. The symposium was sponsored by IUPAC, and arrangements were carried out by Trinity College, Dublin and University College, Dublin.&lt;br /&gt;&lt;br /&gt;About 80 delegates attended the symposium from 27 different countries. The meeting comprised 8 invited speakers, 30 oral presentations, and 21 poster presentations.&lt;br /&gt;&lt;br /&gt;The ISSP was first organized in 1984, is he

APA, Harvard, Vancouver, ISO, and other styles

35

Tanaka, K., M. Hara, Yasu Yogo, Kou Nakanishi, and Carlos Capdevila. "Phase Transformation Modeling of Medium-Carbon Forging Steel." Materials Science Forum 539-543 (March 2007): 2443–48. http://dx.doi.org/10.4028/www.scientific.net/msf.539-543.2443.

Full text

Abstract:

The kinetics of phase transformations in medium-carbon forging steels (MCFS) have been modeled based on CALPHAD multicomponent thermodynamics and the classical nucleation-growth theory. New treatments include the time dependency of parabolic growth rate of proeutectoid ferrite (α) , which account for the soft impingement effect by carbon enrichment in austenite (γ). And a potential transition of γ/α interface equilibrium has also been considered depending on temperatures and velocity of the moving interface. To make a realistic prediction of the onset of pearlite (P) transformation, a normal d

APA, Harvard, Vancouver, ISO, and other styles

36

Bryant, M. D., M. M. Khonsari, and F. F. Ling. "On the thermodynamics of degradation." Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 464, no. 2096 (2008): 2001–14. http://dx.doi.org/10.1098/rspa.2007.0371.

Full text

Abstract:

The science base that underlies modelling and analysis of machine reliability has remained substantially unchanged for decades. Therefore, it is not surprising that a significant gap exists between available machinery technology and science to capture degradation dynamics for prediction of failure. Further, there is a lack of a systematic technique for the development of accelerated failure testing of machinery components. This article develops a thermodynamic characterization of degradation dynamics, which employs entropy, a measure of thermodynamic disorder, as the fundamental measure of deg

APA, Harvard, Vancouver, ISO, and other styles

37

Delattre, Hadrien, Jing Chen, Matthew J. Wade, and Orkun S. Soyer. "Thermodynamic modelling of synthetic communities predicts minimum free energy requirements for sulfate reduction and methanogenesis." Journal of The Royal Society Interface 17, no. 166 (2020): 20200053. http://dx.doi.org/10.1098/rsif.2020.0053.

Full text

Abstract:

Microbial communities are complex dynamical systems harbouring many species interacting together to implement higher-level functions. Among these higher-level functions, conversion of organic matter into simpler building blocks by microbial communities underpins biogeochemical cycles and animal and plant nutrition, and is exploited in biotechnology. A prerequisite to predicting the dynamics and stability of community-mediated metabolic conversions is the development and calibration of appropriate mathematical models. Here, we present a generic, extendable thermodynamic model for community dyna

APA, Harvard, Vancouver, ISO, and other styles

38

Chayjan, R. A., and M. Esna-Ashari. "Effect of moisture content on thermodynamic characteristics of grape: mathematical and artificial neural network modelling." Czech Journal of Food Sciences 29, No. 3 (2011): 250–59. http://dx.doi.org/10.17221/328/2009-cjfs.

Full text

Abstract:

Artificial neural networks (ANNs) and four empirical mathematical models, namely Henderson, GAB, Halsey, and Oswin were used for the estimation of equilibrium moisture content (EMC) of the dried grape (black currant). The results showed that the EMC of the grape were more accurately predicted by ANN models than by the empirical models. The heat and entropy of sorption of the grape have separately been predicted by two mathematical models as a function of EMC with desirable coefficient of determination (R<sup>2</sup> &asymp; 0.99). At the EMC above 7% (d.b.), the heat and entrop

APA, Harvard, Vancouver, ISO, and other styles

39

Vihar, Rok, Urban Žvar Baškovič, and Tomaž Katrašnik. "Real-time capable virtual NOx sensor for diesel engines based on a two-Zone thermodynamic model." Oil & Gas Sciences and Technology – Revue d’IFP Energies nouvelles 73 (2018): 11. http://dx.doi.org/10.2516/ogst/2018005.

Full text

Abstract:

This paper presents a control-oriented thermodynamic model capable of predicting nitrogen oxides (NOx) emissions in diesel engines. It is derived from zero-dimensional combustion model using in-cylinder pressure as the input. The methodology is based on a two-zone thermodynamic model which divides the combustion chamber into a burned and unburned gas zone. The original contribution of proposed method arises from: (1) application of a detailed two-zone modeling framework, developed in a way that the thermodynamic equations could be solved in a closed form without iterative procedure, which prov

APA, Harvard, Vancouver, ISO, and other styles

40

Stevens, Robin, and Ashu Dastoor. "A Review of the Representation of Aerosol Mixing State in Atmospheric Models." Atmosphere 10, no. 4 (2019): 168. http://dx.doi.org/10.3390/atmos10040168.

Full text

Abstract:

Aerosol mixing state significantly affects concentrations of cloud condensation nuclei (CCN), wet removal rates, thermodynamic properties, heterogeneous chemistry, and aerosol optical properties, with implications for human health and climate. Over the last two decades, significant research effort has gone into finding computationally-efficient methods for representing the most important aspects of aerosol mixing state in air pollution, weather prediction, and climate models. In this review, we summarize the interactions between mixing-state and aerosol hygroscopicity, optical properties, equi

APA, Harvard, Vancouver, ISO, and other styles

41

Gayol, M. F., M. C. Pramparo, and S. M. Miró Erdmann. "Methodology for predicting oily mixture properties in the mathematical modeling of molecular distillation." Grasas y Aceites 68, no. 2 (2017): 193. http://dx.doi.org/10.3989/gya.1051162.

Full text

Abstract:

A methodology for predicting the thermodynamic and transport properties of a multi-component oily mixture, in which the different mixture components are grouped into a small number of pseudo components is shown. This prediction of properties is used in the mathematical modeling of molecular distillation, which consists of a system of differential equations in partial derivatives, according to the principles of the Transport Phenomena and is solved by an implicit finite difference method using a computer code. The mathematical model was validated with experimental data, specifically the molecul

APA, Harvard, Vancouver, ISO, and other styles

42

MOFIDI, A., and M. EDALAT. "A simplified thermodynamic modeling procedure for predicting asphaltene precipitation." Fuel 85, no. 17-18 (2006): 2616–21. http://dx.doi.org/10.1016/j.fuel.2006.05.019.

Full text

APA, Harvard, Vancouver, ISO, and other styles

43

Voyiadjis, George Z., Amir Shojaei, Guoqiang Li, and Peter I. Kattan. "A theory of anisotropic healing and damage mechanics of materials." Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 468, no. 2137 (2011): 163–83. http://dx.doi.org/10.1098/rspa.2011.0326.

Full text

Abstract:

Self-healing smart materials have emerged into the research arena and have been deployed in industrial and biomedical applications, in which the modelling techniques and predicting schemes are crucial for designers to optimize these smart materials. In practice, plastic deformation is coupled with damage and healing in these systems, which necessitates a coupled formulation for characterization. The thermodynamics of inelastic deformation, damage and healing processes are incorporated here to establish the coupled constitutive equations for healing materials. This thermodynamic consistent form

APA, Harvard, Vancouver, ISO, and other styles

44

Vahid, A., and E. J. Maginn. "Monte Carlo simulation and SAFT modeling study of the solvation thermodynamics of dimethylformamide, dimethylsulfoxide, ethanol and 1-propanol in the ionic liquid trimethylbutylammonium bis(trifluoromethylsulfonyl)imide." Physical Chemistry Chemical Physics 17, no. 11 (2015): 7449–62. http://dx.doi.org/10.1039/c4cp05961a.

Full text

APA, Harvard, Vancouver, ISO, and other styles

45

Gervasi, Natalie R., David O. Topping, and Andreas Zuend. "A predictive group-contribution model for the viscosity of aqueous organic aerosol." Atmospheric Chemistry and Physics 20, no. 5 (2020): 2987–3008. http://dx.doi.org/10.5194/acp-20-2987-2020.

Full text

Abstract:

Abstract. The viscosity of primary and secondary organic aerosol (SOA) has important implications for the processing of aqueous organic aerosol phases in the atmosphere, their involvement in climate forcing, and transboundary pollution. Here we introduce a new thermodynamics-based group-contribution model, which is capable of accurately predicting the dynamic viscosity of a mixture over several orders of magnitude (∼10-3 to >1012 Pa s) as a function of temperature and mixture composition, accounting for the effect of relative humidity on aerosol water content. The mixture viscosity modellin

APA, Harvard, Vancouver, ISO, and other styles

46

Hinz, Christian, Frieder Enzmann, and Michael Kersten. "Pore scale modelling of calcite cement dissolution in a reservoir sandstone matrix." E3S Web of Conferences 98 (2019): 05010. http://dx.doi.org/10.1051/e3sconf/20199805010.

Full text

Abstract:

Long-term evolution of permeability and tortuosity due to porosity changes evoked by reactivity of aqueous solutions is of paramount importance for predicting water-rock interaction. This challenge is best tackled by introducing reactive transport modelling on the pore-scale, where the modeling domain is a high-resolution tomographic image of the porous media. We suggest to use a voxel based Navier-Stokes-Brinkman solver in a finite volume formulation coupled to the thermodynamic equilibrium code PhreeqC. High-performance parallelized computations using this coupled numerical reactive transpor

APA, Harvard, Vancouver, ISO, and other styles

47

Sima, Sergiu, and Catinca Secuianu. "The Effect of Functional Groups on the Phase Behavior of Carbon Dioxide Binaries and Their Role in CCS." Molecules 26, no. 12 (2021): 3733. http://dx.doi.org/10.3390/molecules26123733.

Full text

Abstract:

In recent years we have focused our efforts on investigating various binary mixtures containing carbon dioxide to find the best candidate for CO2 capture and, therefore, for applications in the field of CCS and CCUS technologies. Continuing this project, the present study investigates the phase behavior of three binary systems containing carbon dioxide and different oxygenated compounds. Two thermodynamic models are examined for their ability to predict the phase behavior of these systems. The selected models are the well-known Peng–Robinson (PR) equation of state and the General Equation of S

APA, Harvard, Vancouver, ISO, and other styles

48

Shakhmatkin, Boris A., Natalia M. Vedishcheva, and Adrian C. Wright. "Thermodynamic modelling: a reliable instrument for predicting glass properties." Physics and Chemistry of Glasses: European Journal of Glass Science and Technology Part B 60, no. 3 (2020): 121–30. http://dx.doi.org/10.13036/17533562.61.3.shakhmatkin.

Full text

APA, Harvard, Vancouver, ISO, and other styles

49

Apte, Mandar S., Ahmadbazlee Matzain, Hong-Quan Zhang, Michael Volk, James P. Brill, and Jeff L. Creek. "Investigation of Paraffin Deposition During Multiphase Flow in Pipelines and Wellbores—Part 2: Modeling." Journal of Energy Resources Technology 123, no. 2 (2001): 150–57. http://dx.doi.org/10.1115/1.1369359.

Full text

Abstract:

A Joint Industry Project to investigate paraffin deposition in multiphase flowlines and wellbores was initiated at The University of Tulsa in May 1995. As part of this JIP, a computer program, based on the molecular diffusion theory, was developed for prediction of wax deposition during multiphase flow in pipelines and wellbores. The program is modular in structure and assumes a steady-state, one-dimensional flow, energy conservation principle. This paper will describe the simulator developed for predicting paraffin deposition during multiphase flow that includes coupling of multiphase fluid f

APA, Harvard, Vancouver, ISO, and other styles

50

Huang, Liang-Feng, John R. Scully, and James M. Rondinelli. "Modeling Corrosion with First-Principles Electrochemical Phase Diagrams." Annual Review of Materials Research 49, no. 1 (2019): 53–77. http://dx.doi.org/10.1146/annurev-matsci-070218-010105.

Full text

Abstract:

Understanding and predicting materials corrosion under electrochemical environments are of increasing importance to both established and developing industries and technologies, including construction, marine materials, geology, and biomedicine, as well as to energy generation, storage, and conversion. Owing to recent progress in the accuracy and capability of density functional theory (DFT) calculations to describe the thermodynamic stability of materials, this powerful computational tool can be used both to describe materials corrosion and to design materials with the desired corrosion resist

APA, Harvard, Vancouver, ISO, and other styles

We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!