Relevant bibliographies by topics / Molecular collision theory

Contents

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

Academic literature on the topic 'Molecular collision theory'

Author: Grafiati
Published: 4 June 2021
Last updated: 15 February 2022

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Journal articles on the topic "Molecular collision theory"

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Halonen, Roope, Evgeni Zapadinsky, Theo Kurtén, Hanna Vehkamäki, and Bernhard Reischl. "Rate enhancement in collisions of sulfuric acid molecules due to long-range intermolecular forces." Atmospheric Chemistry and Physics 19, no. 21 (October 30, 2019): 13355–66. http://dx.doi.org/10.5194/acp-19-13355-2019.

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Abstract. Collisions of molecules and clusters play a key role in determining the rate of atmospheric new particle formation and growth. Traditionally the statistics of these collisions are taken from kinetic gas theory assuming spherical noninteracting particles, which may significantly underestimate the collision coefficients for most atmospherically relevant molecules. Such systematic errors in predicted new particle formation rates will also affect large-scale climate models. We studied the statistics of collisions of sulfuric acid molecules in a vacuum using atomistic molecular dynamics simulations. We found that the effective collision cross section of the H2SO4 molecule, as described by an optimized potentials for liquid simulation (OPLS). OPLS all-atom force field, is significantly larger than the hard-sphere diameter assigned to the molecule based on the liquid density of sulfuric acid. As a consequence, the actual collision coefficient is enhanced by a factor of 2.2 at 300 K compared with kinetic gas theory. This enhancement factor obtained from atomistic simulation is consistent with the discrepancy observed between experimental formation rates of clusters containing sulfuric acid and calculated formation rates using hard-sphere kinetics. We find reasonable agreement with an enhancement factor calculated from the Langevin model of capture, based on the attractive part of the atomistic intermolecular potential of mean force.
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Басалаев, А. А., А. Г. Бузыкин, В. В. Кузьмичев, М. Н. Панов, А. В. Петров, and О. В. Смирнов. "Взаимодействие alpha-частиц keV-энергий с молекулами глицил-лейцина." Письма в журнал технической физики 47, no. 12 (2021): 23. http://dx.doi.org/10.21883/pjtf.2021.12.51062.18746.

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Radiation damage to isolated glycyl-leucine (C8H16N2O3) molecules caused by interaction with He2+ ions was studied. For the first time, the relative cross sections of the main processes of changes in the charge state of the collision partners and the relative cross sections of the fragmentation processes of singly and doubly charged molecular ions formed during single collisions of glycyl-leucine molecules with ions have been obtained. The optimized geometry of the molecule and singly charged glycyl-leucine ion was calculated using the density functional theory (DFT).
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Sun, Zhong-Fa, Marc C. van Hemert, Jérôme Loreau, Ad van der Avoird, Arthur G. Suits, and David H. Parker. "Molecular square dancing in CO-CO collisions." Science 369, no. 6501 (July 16, 2020): 307–9. http://dx.doi.org/10.1126/science.aan2729.

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Knowledge of rotational energy transfer (RET) involving carbon monoxide (CO) molecules is crucial for the interpretation of astrophysical data. As of now, our nearly perfect understanding of atom-molecule scattering shows that RET usually occurs by only a simple “bump” between partners. To advance molecular dynamics to the next step in complexity, we studied molecule-molecule scattering in great detail for collision between two CO molecules. Using advanced imaging methods and quasi-classical and fully quantum theory, we found that a synchronous movement can occur during CO-CO collisions, whereby a bump is followed by a move similar to a “do-si-do” in square dancing. This resulted in little angular deflection but high RET to both partners, a very unusual combination. The associated conditions suggest that this process can occur in other molecule-molecule systems.
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Abel, Martin, Lothar Frommhold, Xiaoping Li, and K. L. C. Hunt. "Comparison of the Calculated Collision-Induced Absorption Spectra by Dense Hydrogen-Helium, Deuterium-Helium, and Tritium-Helium Gas Mixtures." Journal of Atomic, Molecular, and Optical Physics 2011 (October 11, 2011): 1–3. http://dx.doi.org/10.1155/2011/470530.

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We have recently determined the induced dipole surface (IDS) and potential energy surface (PES) of collisional H2-He complexes. We have used these surfaces to compute the binary collision-induced absorption spectra of H2 molecules interacting with He atoms and of D2 molecules interacting with He atoms. Here we extend these calculations to the case of T2 molecules interacting with He atoms. Whereas the electronic structure of X2-He is virtually the same for all hydrogen isotopes X = H, D, or T, the collisional dynamics and molecular scattering wave functions are different for the different collisional pairs. We have calculated spectra up to a temperature of 9000 K and frequencies up to 20,000 cm−1. Here we compare the calculated collision-induced absorption spectra for the different hydrogen isotopes. While we have observed reasonable agreement between our calculations and laboratory measurements for the collisional H2-He and D2-He complexes, there are no laboratory measurements for T2-He collisional complexes, and one must rely on the fundamental theory, supported by the agreement between theory and experiment for the other isotopes.
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Tao, Yi, Zhongwu Li, Quan Han, Chengdong Sun, Yan Zhang, and Yunfei Chen. "Theory of aerodynamic heating from molecular collision analysis." Physics Letters A 384, no. 4 (February 2020): 126098. http://dx.doi.org/10.1016/j.physleta.2019.126098.

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Abel, Martin, and Lothar Frommhold. "Collision-induced spectra and current astronomical research." Canadian Journal of Physics 91, no. 11 (November 2013): 857–69. http://dx.doi.org/10.1139/cjp-2012-0532.

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Collision-induced spectra are the spectra of complexes of two or more atoms or molecules in a “fly-by” collisional encounter. Collision-induced absorption (CIA) has been observed in many dense gases and gas mixtures, in most cases at infrared frequencies in the form of quasi continua, and also in liquids and solids. CIA spectra of several binary complexes have been computed using modern quantum chemical methods, combined with molecular scattering theory, which couples the collisional complex to the radiation field as usual in other spectroscopic work. Binary collisional systems, such as H2 interacting with another H2 molecule, or with a helium or hydrogen atom, are first candidates for such computational work, owing to their small number of electrons and the astrophysical interest in such systems. The computed CIA spectra are found to be in close agreement with existing laboratory measurements of such spectra. Laboratory measurements exist at a limited selection of temperatures around 300 K and lower, but theory currently also provides CIA data for temperatures up to 9000 K and for higher frequencies (well into the visible), on a dense grid of temperatures and frequencies. For such calculations, detailed potential energy surfaces (PES) of the supermolecular complexes, along with the induced dipole surfaces (IDS), are needed so that the rotovibrational matrix elements of PES and IDS may be computed for the molecules involved, which may be highly rotovibrationally excited. Modern astronomical research needs opacity tables for analyses of the atmospheres of “cool” objects, such as cool white dwarfs, solar and extrasolar planets and their big moons, cool main sequence stars, and “first” stars, which are briefly described in a concluding section.
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Van-Thanh, Nguyen, and I. Rossi. "Far-infrared collision-induced absorption in compressed gaseous polar linear molecules: application to N2O." Canadian Journal of Physics 66, no. 1 (January 1, 1988): 7–10. http://dx.doi.org/10.1139/p88-002.

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This paper deals with computations of the far-infrared collision-induced absorptions for polar linear molecules. We have considered Frost's theory for dipole- and quadrupole-induced dipole absorptions in bimolecular collisions, taking the anisotropy of the molecular polarizability into account. In addition to the induced rotational interaction, a translational effect may not be negligible. Detailed expressions for different contributions to the integrated intensities are reported for N2O. Using these calculated expressions and the moderately low pressure data, we have deduced a value for the quadrupole moment of N2O, [Formula: see text].
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Padkjér, Søren Berg, and Jan Linderberg. "Electronic hamiltonians for collision theory." International Journal of Quantum Chemistry 36, S23 (June 19, 2009): 1–15. http://dx.doi.org/10.1002/qua.560360804.

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Anisimova, I. V., and A. V. Ignat'ev. "On the Theory of Determining the Transport Characteristics of Gas Mixtures." Materials Science Forum 992 (May 2020): 823–27. http://dx.doi.org/10.4028/www.scientific.net/msf.992.823.

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The paper considers the identification of properties of real gases and creation of nanomaterials on the basis of molecular and kinetic theory of gases, namely the Boltzmann equation. The collision term of the Boltzmann equation is used in the algorithm for the identification of transport properties of media. The article analyses the uniform convergence of improper integrals in the collision term of the Boltzmann equation depending on the conditions for the connection between the kinetic and potential energy of interacting molecules. This analysis allows to soundly identify the transport coefficient in macro equations of heat and mass transfer.
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Van-Thanh, Nguyen, and I. Rossi. "Far-infrared collision-induced absorption in some compressed gaseous halogenated methanes." Canadian Journal of Physics 63, no. 4 (April 1, 1985): 475–78. http://dx.doi.org/10.1139/p85-074.

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Calculations of the collision-induced rotational and translational absorptions have been performed for seven pure halogenated methanes CH3F, CH3Cl, CF3H, CF3Cl, CF3Br, CCl3H, and CCl3F. We have considered the theory of Frost for multipole-induced dipolar absorption in bimolecular collisions taking the anisotropy of the molecular polarizability into account. The comparison with experimental literature data of CF3H and CF3Cl was reported; a reasonable agreement was obtained only for CF3Cl.
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Dissertations / Theses on the topic "Molecular collision theory"

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Hu, Xiao-ming. "Angle resolved photoelectron spectroscopy study of small molecules." Thesis, University of Aberdeen, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.277242.

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Under the title 'Angle Resolved Photoelectron Spectroscopy Study of Small Molecules', the thesis discussed the following aspects: Processes after the interaction of photons with atoms or molecules, including photoscattering, photoexcitation and fluorescence, photoabsorption, photodissociation and photoionization; Concepts of photoionization and photoelectron spectroscopy, including ionization potentials, photoionization cross sections, photoelectron angular distributions, shape resonances and autoionization; Theory of photoionization and photoelectron angular distributions, including central field approximation, Hartree-Fock calculations and multichannnel quantum defect theory; Apparatus for an angle resolved high resolution photoelectron experiment, including the synchrotron radiation source at Daresbury Laboratory, UK and an angle resolved electron spectrometer system from NIST/ANL, USA; The experiment on CO2 at Daresbury Laboratory, including electron spectrometer calibrations, experimental procedures and data processing; Results and discussion, including results for the photoionization cross sections of the CO+2X2 Πh state, vibrational branching ratios and asymmetry parameters for the synmmetric stretch vibrations (000) to (500) in the CO+2X2 Πh state in the photon wavelength region of 687 - 790AA with a resolution of about 0.1AA, analysis of photoelectron spectra taken at the Tanaka-Ogawa resonances and result for the Franck-Condon factors for transitions from the autoionizing states to different vibrational levels of the molecule.
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Manolopoulos, David Eusthatios. "Close-coupled equations : the log derivative approach to inelastic scattering, bound state and photofragmentation problems." Thesis, University of Cambridge, 1988. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.254402.

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Randeniya, Lakshman Kumar. "Low-energy collision phenomena in free jet expansions: Molecular relaxation theory and ion-molecule rate studies." Diss., The University of Arizona, 1990. http://hdl.handle.net/10150/185207.

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Theoretical and experimental development of a new kinetic method to measure the rate coefficients of ion-molecule reactions occurring in free jet expansions below 20K is presented. The method is successfully used to determine the temperature dependences of numerous bimolecular and termolecular ion-molecule reactions over the temperature range of 0.5-20K. A new theoretical method based on the generalized Boltzmann equation is developed to calculate macroscopic flow properties of pure molecular supersonic flows. The variation of the different temperature components, hydrodynamic speed and density of the free jet as a function of distance is presented assuming a Maxwellian anisotropic distribution function. This theory facilitates the kinetic analysis and the assignment of temperatures to the chemical reactions occurring in jets. Using the Boltzmann equation, the flow properties of a mixed atomic free jet expansion are also analyzed. The method is more general than previous treatments which assume a vanishingly small mole fraction for one component of the mixture. The presence of velocity slip arising from the difference in hydrodynamic speeds of the two components complicates this treatment. Expressions for the calculation of flow properties for an atomic mixture with an arbitrary composition are presented. Temperature dependences of the termolecular association rate coefficients for the reactions of, N₂⁺ + 2N₂, O₂⁺ + 2O₂ and NO⁺ + 2NO over the temperature range of 3-15K are presented. The results are discussed in the light of statistical phase space theory. For the reactions of N₂⁺ + 2N₂ and O₂⁺ + 2O₂ excellent agreement between theory and experiment is obtained. The kinetic analysis of NO⁺ + 2NO is complicated due to the competing charge transfer reaction. The observed temperature dependence for this reaction does not agree with the predictions of the statistical theory. The ternary association rate coefficients for the reaction, Ar⁺ + 2Ar, show a strong temperature dependence at very low temperatures (0.5-2.5K). Current statistical formulations cannot predict this temperature dependence and a comprehensive model for this reaction mechanism has yet to be developed. Three distinct temperature dependences are observed for the bimolecular reactions of N₂⁺ with CH₄, O₂ and n-H₂ at temperatures below 15K. Speculations are made regarding the interaction potential energy surfaces that may lead to the observed behaviors.
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McCrudden, Garreth. "Vector correlations in gas-phase inelastic collision dynamics." Thesis, University of Oxford, 2017. http://ora.ox.ac.uk/objects/uuid:967fbe54-98a9-48e9-a0b2-707811804d7a.

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This thesis presents a joint experimental and theoretical study of vector correlations in the electronically, vibrationally, and rotationally inelastic collisions of simple molecules with rare-gas atoms. In the first instance, empirical and calculated data are presented for rotationally inelastic scattering in the NO(X)+Ar and ND3(X̃)+Ar systems at collision energies in the range 405-2210 cm-1. These experiments - the first to be conducted on a newly commissioned crossed-molecular beam machine - measured the k-k' correlation, i.e. that between the vectors describing the relative velocities before and after collision, respectively. The empirical data were subjected to rigorous comparison with both quantum-mechanical and quasi-classical trajectory (QCT) calculations. For both the NO(X)+Ar and ND3(X̃)+Ar systems, there is generally good agreement between experiment and theory at all four collision energies investigated. Two chapters of this thesis focus on the development of trajectory surface-hopping (TSH) QCT models of the OH(A, v = 0)+Kr and OH(A, v = 0)+Xe systems. Experimental data relating to scalar quantities (rotational energy transfer (RET) and electronic quenching) and to the j-j' correlation (which quantifies the depolarisation of the angular momentum of the OH(A) radical) are compared to variable-collision-energy TSH QCT calculations in which the length of the OH bond is fixed. The algorithms involve all three PESs of the OH(A/X)+Kr system, and the full range of electrostatic and roto-electronic mechanisms that couple them, for the first time. The most complete model succeeded in accounting for 93% of experimentally observed quenching. For the OH(A/X)+Xe system, coupling matrix elements were estimated from those of OH(A/X)+Kr, and the most complete model recovered 63% of experimentally observed quenching. This thesis also presents a novel theoretical study of rotationally inelastic dynamics in the OH(A, v = 1)+Kr system. Provisional results from adiabatic calculations in which the OH bond length is allowed to vary over the course of a trajectory are presented alongside experimental data that were reported previously. To date, these calculations continue to underestimate the extent of empirical RET data. Reasons for the observed discrepancy, and suggestions to resolve it, are outlined in detail.
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Handt, Jan. "Ab-initio molecular dynamics studies of laser- and collision-induced processes in multielectron diatomics, organic molecules and fullerenes." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2010. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-62279.

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This work presents applications of an ab-initio molecular dynamics method, the so-called nonadiabatic quantum molecular dynamics (NA-QMD), for various molecular systems with many electronic and nuclear degrees of freedom. Thereby, the nuclei will be treated classically and the electrons with time-dependent density functional theory (TD-DFT) in basis expansion. Depending on the actual system and physical process, well suited basis sets for the Kohn-Sham orbitals has to be chosen. For the ionization process a novel absorber acting in the energy space as well as additional basis functions will be used depending on the laser frequency. In the first part of the applications, a large variety of different laser-induced molecular processes will be investigated. This concerns, the orientation dependence of the ionization of multielectronic diatomics (N2, O2), the isomerization of organic molecules (N2H2) and the giant excitation of the breathing mode in fullerenes (C60). In the second part, fullerene-fullerene collisions are investigated, for the first time in the whole range of relevant impact velocities concerning the vibrational and electronic energy transfer (\"stopping~power\"). For low energetic (adiabatic) collisions, it is surprisingly found, that a two-dimensional, phenomenological collision model can reproduce (even quantitatively) the basic features of fusion and scattering observed in the fully microscopic calculations as well as in the experiment. For high energetic (nonadiabatic) collisions, the electronic and vibrational excitation regimes are predicted, leading to multifragmentation up to complete atomization.
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O'Rouke, Sheelagh Francesca Camille. "Theory of ion-atom collisions." Thesis, Queen's University Belfast, 1991. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.334486.

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Gatchell, Michael. "Molecular Hole Punching : Impulse Driven Reactions in Molecules and Molecular Clusters." Doctoral thesis, Stockholms universitet, Fysikum, 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-129523.

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When molecules are excited by photons or energetic particles, they will cool through the emission of photons, electrons, or by fragmenting. Such processes are often thermal as they occur after the excitation energy has been redistributed across all degrees-of-freedom in the system. Collisions with atoms or ions may also lead to ultrafast fragmentation in Rutherford-like scattering processes, where one or several atoms can literally be knocked out of the molecule by the incoming projectile before the energy can be completely redistributed. The resulting fragmentation pathways can in such knockout processes be very different from those in thermal processes. This thesis covers extensive studies of collisions between ions/atoms and isolated Polycyclic Aromatic Hydrocarbon (PAH) molecules, isolated fullerene molecules, or clusters of these. The high stabilities and distinct fragmentation channels make these types of molecules excellent test cases for characterizing knockout-driven fragmentation and the reactions that these processes can lead to. I will present experimental measurements for a wide range of energies and compare them with my own molecular dynamics simulations and quantum chemical calculations. In this thesis, I present an in-depth study of the role of knockout in the energetic processing of molecules and clusters. The competition between knockout and thermally driven fragmentation is discussed in detail. Knockout-driven fragmentation is shown to result in exotic fragments that are far more reactive than the intact parent molecules or fragments from thermal processes. When such reactive species are formed within molecular clusters efficient molecular growth can take place on sub-picosecond timescales. The cluster environments are crucial here because they protect the newly formed molecules by absorbing excess energy. This is a possible pathway for the growth of large PAHs, fullerenes, and similar carbonaceous complexes found in, for instance, the interstellar medium.

At the time of the doctoral defense, the following paper was unpublished and had a status as follows: Paper 1: Submitted.

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Shaffer, Nathaniel R. "Theory of collisional transport in ultracold neutral plasmas." Diss., University of Iowa, 2018. https://ir.uiowa.edu/etd/6638.

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Ultracold neutral plasmas (UNP) are laboratory plasmas formed by the photoionization of a magneto-optically trapped and cooled gas. Because of their unusually low temperatures, UNPs are an example of a strongly coupled plasma, meaning that the potential energy of Coulomb interactions between particles is comparable to or greater than their thermal kinetic energy. In the field of strongly coupled plasmas, which also includes dense plasmas found in astrophysics and inertial confinement fusion experiments, there is a pressing need to better understand the collisional transport of matter, momentum, and energy between electrons and ions. The main result of this thesis is to demonstrate the existence of a new physical effect that significantly influences the electron-ion collision rates of strongly coupled plasmas. The essence of the effect is that the electron-ion collision rate depends explicitly on the sign of the colliding charges. This runs counter to both traditional plasma kinetic theory and modern extensions to strong coupling, all of which predict collision rates that do not depend on the sign of the electron-ion interaction. The effect is similar to a phenomenon observed charged-particle stopping known as the Barkas effect. The existence of the Barkas effect in the electron-ion collision rate of strongly coupled plasmas is first demonstrated using molecular dynamics (MD) simulations. A non-equilibrium simulation methodology is developed to extract the electron-ion collision frequency from the relaxation of an induced electron drift velocity. The simulations are carefully designed to ensure that the relaxation process can be modeled with a constant relaxation rate, which facilitates comparison with theoretical predictions developed later in the thesis. The Barkas effect becomes apparent when these simulations are repeated with positrons in place of electrons. It is seen that the positron-ion collision rate is always lower than the equivalent electron-ion one, and that this charge-sign asymmetry widens rapidly with increasing electron (or positron) coupling strength. It is hypothesized that the observed Barkas effect can be explained by accounting for plasma screening in the kinematics of binary electron-ion collisions. This is the main tenet of Effective Potential Theory (EPT), which assumes transport occurs through binary collisions governed by the potential of mean force. In order to apply EPT to electron-ion transport in UNPs, several new theoretical developments are made. First, it is demonstrated that EPT is able to accurately predict near-equilibrium transport in ionic mixtures as compared with equilibrium MD simulations. Next, a previously proposed model for the potentials of mean force in two-temperature positron-ion plasma is validated using a new two-thermostat MD methodology. Finally, EPT is applied to electron-ion transport in UNPs using a semi-analytic mapping between a two-component plasma and a screened one-component plasma system, which alleviates numerical difficulties in the theory associated with attractive interactions. The EPT predictions for the electron-ion and positron-ion relaxation rates are in excellent agreement with the MD simulations over the range of coupling strengths attained in present-day UNP experiments. EPT is thus shown to be the first transport theory for strongly coupled plasmas that accounts for the close-interaction physics that give rise to the Barkas effect in electron-ion transport.
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Gadea, Florent Xavier. "Theorie des hamiltoniens effectifs : applications aux problemes de diabatisation et de collision reactive." Toulouse 3, 1987. http://www.theses.fr/1987TOU30276.

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Etude approfondie sur la theorie des hamiltoniens effectifs et analyse de leurs applications aux methodes de diabatisation et au traitement des collisions reactives. Propositions pour le calcul des valeurs propres de l'hamiltonien par des methodes de perturbation ou iteratives, pour l'emploi d'hamiltoniens effectifs dans le calcul des surfaces quasi diabatiques et le traitement general des collisions reactives. Application a la reaction cs+h::(2) etudiee par les methodes ab initio pour la geometrie colineaire : surfaces de potentiel, sections efficaces et mecanismes predominants
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Niederhausen, Thomas. "Quantum dynamics in laser--assisted collisions, laser--molecule interactions, and particle--surface scattering." Diss., Manhattan, Kan. : Kansas State University, 2007. http://hdl.handle.net/2097/313.

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Books on the topic "Molecular collision theory"

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Child, M. S. Molecular collision theory. Mineola, N.Y: Dover Publications, 1996.

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International Symposium on Atomic, Molecular and Solid-State Theory Collision Phenomena and Computational Quantum Chemistry (1981 Flagler Beach, Florida). Proceedings of the International Symposium on Atomic, Molecular and Solid-State Theory Collision Phenomena and Computational Quantum Chemistry, held at Flagler Beach, March 8-14, 1981. Edited by Löwdin Per-Olov and Öhrn Yngve. New York: Wiley, 1994.

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Gianturco, Franco A. Collision Theory for Atoms and Molecules. Boston, MA: Springer US, 1989.

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1938-, Gianturco Francesco A., ed. Collision theory for atoms and molecules. New York: Plenum Press, 1989.

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Gianturco, Franco A., ed. Collision Theory for Atoms and Molecules. Boston, MA: Springer US, 1989. http://dx.doi.org/10.1007/978-1-4684-5655-4.

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D, Bosanac Slobodan, ed. Introduction to the theory of atomic and molecular collisions. Chichester: J. Wiley, 1989.

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Burke, Philip G. Theory of Electron--Atom Collisions: Part 1: Potential Scattering. Boston, MA: Springer US, 1995.

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Nilsson, Daniel. Energy transfer in molecular collisions: Statistical theory of activation and deactivation in gas phase. Göteborg: Göteborg University, 2007.

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Nilsson, Daniel. Energy transfer in molecular collisions: Statistical theory of activation and deactivation in gas phase. Göteborg: Göteborg University, 2007.

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Khare, S. P. Introduction to the Theory of Collisions of Electrons with Atoms and Molecules. Boston, MA: Springer US, 2001.

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Book chapters on the topic "Molecular collision theory"

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Sidis, V. "Non-Adiabatic Molecular Collisions." In Collision Theory for Atoms and Molecules, 343–400. Boston, MA: Springer US, 1989. http://dx.doi.org/10.1007/978-1-4684-5655-4_10.

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Schinke, Reinhard. "Dynamics of Molecular Photodissociation." In Collision Theory for Atoms and Molecules, 229–85. Boston, MA: Springer US, 1989. http://dx.doi.org/10.1007/978-1-4684-5655-4_8.

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Gianturco, Franco A. "Inelastic Molecular Collisions at Thermal Energies." In Collision Theory for Atoms and Molecules, 425–63. Boston, MA: Springer US, 1989. http://dx.doi.org/10.1007/978-1-4684-5655-4_13.

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Brunetti, Brunetto, and Franco Vecchiocattivi. "Molecular Beam Studies of Ionization Processes in Collisions of Excited Rare Gas Atoms." In Collision Theory for Atoms and Molecules, 413–21. Boston, MA: Springer US, 1989. http://dx.doi.org/10.1007/978-1-4684-5655-4_12.

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Lee, Hai-Woong. "Wigner phase-space approach in the molecular collision theory - search for Wigner trajectories." In The Physics of Phase Space Nonlinear Dynamics and Chaos Geometric Quantization, and Wigner Function, 244–46. Berlin, Heidelberg: Springer Berlin Heidelberg, 1987. http://dx.doi.org/10.1007/3-540-17894-5_356.

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McCaffery, Anthony J. "From Ligand Field Theory to Molecular Collision Dynamics: A Common Thread of Angular Momentum." In Structure and Bonding, 121–47. Berlin, Heidelberg: Springer Berlin Heidelberg, 2011. http://dx.doi.org/10.1007/430_2011_51.

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Burke, Philip G. "Collisions with Molecules." In R-Matrix Theory of Atomic Collisions, 533–90. Berlin, Heidelberg: Springer Berlin Heidelberg, 2010. http://dx.doi.org/10.1007/978-3-642-15931-2_11.

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Knospe, Olaf, and Rüdiger Schmidt. "Fullerene Collisions." In Theory of Atomic and Molecular Clusters, 111–35. Berlin, Heidelberg: Springer Berlin Heidelberg, 1999. http://dx.doi.org/10.1007/978-3-642-58389-6_5.

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Micha, D. A. "Quantum Theory of Reactive Molecular Collisions." In Advances in Chemical Physics, 7–75. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2007. http://dx.doi.org/10.1002/9780470143827.ch2.

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Burke, P. G. "Electron and Photon Collisions with Molecules." In Collision Theory for Atoms and Molecules, 11–57. Boston, MA: Springer US, 1989. http://dx.doi.org/10.1007/978-1-4684-5655-4_2.

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Conference papers on the topic "Molecular collision theory"

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Bray, Igor. "Applications of collision theory." In Second international conference on atomic and molecular data and their applications. AIP, 2000. http://dx.doi.org/10.1063/1.1336278.

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Karman, Tijs, Gerrit Groenenboom, and Ad van der Avoird. "THEORY OF COLLISION-INDUCED ABSORPTION FOR ELECTRONIC TRANSITIONS IN THE ATMOSPHERICALLY RELEVANT O2−O2 AND O2−N2 PAIRS." In 72nd International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2017. http://dx.doi.org/10.15278/isms.2017.wj12.

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Karman, Tijs, Gerrit Groenenboom, Ad van der Avoird, Katharine Hunt, and Evangelos Miliordos. "COLLISION-INDUCED ABSORPTION WITH EXCHANGE EFFECTS AND ANISOTROPIC INTERACTIONS: THEORY AND APPLICATION TO H2−H2 and N2−N2." In 70th International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2015. http://dx.doi.org/10.15278/isms.2015.mj09.

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Xie, Jian-Fei, and Bing-Yang Cao. "Molecular Dynamics Study on Fluid Flow in Nanochannels With Permeable Walls." In ASME 2016 5th International Conference on Micro/Nanoscale Heat and Mass Transfer. American Society of Mechanical Engineers, 2016. http://dx.doi.org/10.1115/mnhmt2016-6421.

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This paper presents the fluid flow in nanochannels with permeable walls using the molecular dynamics (MD) simulations. A three-dimensional Couette flow has been carried out to investigate the effect of the permeable surface on the fluid density distributions and the slip velocity. The ordering layer of molecules is constructed near the smooth surface but it was destroyed by the permeable ones resulting in the density drop in porous wall. The fluid density in porous wall is large under strong fluid-structure interaction (FSI) and it is decreased under weak FSI. The negative slip is observed for fluid flow past solid walls under strong FSI, no-slip under medium FSI and positive slip under weak FSI whatever it is smooth or porous. Moreover, the largest slip velocity and slip length occur on the smooth surface of solid wall. As predicted by Maxwell theory, the molecule is bounced back when it impinges on the smooth surface. The molecules, however, can reside in porous wall by replacing the molecules that are trapped in the pores. Moreover, the molecule can escape from the pore and enter the channel becoming a free molecule. After travelling for a period time in the channel, the molecule can enter the pore again. During the molecular movement, the momentum exchange has been implemented not only between fluid molecules and wall but also between the fluid molecules themselves in the pore, and the multi-collision between fluid molecules takes place. The reduced slip velocity at the porous wall results in the larger friction coefficient compared to the smooth surface wall. The molecular boundary condition predicted by Maxwell theory on the smooth surface is no longer valid for flow past the permeable surface, and a novel boundary condition should be introduced.
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Ditiu, Mircea. "Simulation and Visualization of Some Processes Concerning Gases Transport Properties and Gaseous Fuel Combustion, Starting from the Molecular Collision Theory." In SAE 2000 World Congress. 400 Commonwealth Drive, Warrendale, PA, United States: SAE International, 2000. http://dx.doi.org/10.4271/2000-01-1080.

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Carreno-Chavez, Rolando, Andrei Smirnov, Jagannath Nanduri, and Ismail Celik. "Application of Reactive Molecular Dynamics to Simulate Diffusion and Reaction in a Solid Oxide Fuel Cell Pore." In ASME 2009 7th International Conference on Nanochannels, Microchannels, and Minichannels. ASMEDC, 2009. http://dx.doi.org/10.1115/icnmm2009-82243.

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In a typical solid oxide fuel cell (SOFC), the kinetics of the gas phase reactions in the porous anode and electrochemical reactions at the triple phase boundary are generally unknown. Due to the unavailability of non-destructive experimental methods, factors affecting the performance of SOFC systems, especially the loss in performance due to contaminants, are usually deduced from many days of experiments. In this paper a Reactive Molecular Dynamics (ReMoDy) model based on collision theory is introduced and applied to simulate the behavior of species inside a SOFC pore. Using novel simulation methods, algorithms and visualization techniques ReMoDy has the ability to simulate chemical reactions involving tens of millions of molecules and determining the thermo-physical properties of the fluids from intermolecular energies and forces. In the current work two cases of molecular dynamics simulation inside a micro pore were analyzed. In the first case diffusion of hydrogen molecules was studied inside a 0.03125 μm3 cube. The diffusion coefficients obtained from this simulation are compared to the ones obtained using Chapman-Enskog correlations. In the second case gas phase and surface reactions were modeled for Syngas oxidation in a 1 μm3 cube representing a SOFC electrode pore. For this case detailed gas phase and surface reaction mechanisms involving 13 species and 63 reactions is included. Future studies will include the calculation of diffusion coefficients, rates of formation of different species, and comparison with published data. The results can be used for the verification of continuum models.
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Shibahara, Masahiko, Shin-Ichi Satake, and Jun Taniguchi. "Quantum Molecular Dynamics Study on Energy Transfer to the Secondary Electron in Surface Collision Process of an Ion." In ASME/JSME 2007 Thermal Engineering Heat Transfer Summer Conference collocated with the ASME 2007 InterPACK Conference. ASMEDC, 2007. http://dx.doi.org/10.1115/ht2007-32144.

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It is well known that an emission of secondary electrons is observed in an ion collision process to a surface, such as the focused ion beam (FIB) process. However, the physical effect of secondary electron emission to energy and mass transfer is seldom considered and there are few examples of analysis of the secondary electron emission. It is one of interesting problems as an extreme small scale energy transfer problem how energy is transferred to the electron emitted from the surface by ionic collisions. In the present study the quantum molecular dynamics method was applied to an energy transfer problem to an electron during ionic surface collision process in order to elucidate how energy of ionic collision transfers to the emitted electrons. The energy transfer paths to the electron was discussed during the collision process of an ion with changing the interaction between the electron and ions and that between the electron and surface molecules by the quantum molecular dynamics method. Effects of various physical parameters, such as the collision velocity and interaction strength between the observed electron and the classical particles to the energy transfer to the electron were investigated by the quantum molecular dynamics method when the potassium ion was collided with the surface so as to elucidate the energy path to the electron and the predominant factor of energy transfer to the electron. Effects of potential energy between the ion and the electron and that between the surface molecule and the electron to the electronic energy transfer were shown in the present paper. The energy transfer to the observed secondary electron through the potential energy term between the ion and the electron was much dependent on the ion collision energy although the energy increase to the observed secondary electron was not monotonous through the potential energy between the ion and surface molecules with the change of the ion collision energy.
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Shapiro, Moshe. "Fundamental theory of photodissociation with pulses." In Half collision resonance phenomena in molecules. AIP, 1991. http://dx.doi.org/10.1063/1.40559.

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Huang, Wei, and Wilson K. S. Chiu. "Heat and Mass Transfer in a CVD Optical Fiber Coating Process by Propane Precursor Gas." In ASME 2005 Summer Heat Transfer Conference collocated with the ASME 2005 Pacific Rim Technical Conference and Exhibition on Integration and Packaging of MEMS, NEMS, and Electronic Systems. ASMEDC, 2005. http://dx.doi.org/10.1115/ht2005-72518.

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This study investigates the chemical vapor deposition (CVD) process used to hermetically coat optical fibers during draw using propane as the precursor gas. Temperature is calculated by coupling radiation and convection heat transfer from the reactor walls and gas flow with a radially-lumped conduction heat transfer model for the moving optical fiber. Multi-component species diffusion is modeled by the Dixon-Lewis method, which is based on the molecular theory for ideal gases. Gas-phase reaction kinetics is modeled using a 3-step gas phase chemical kinetics mechanism. Surface reaction kinetics is described using collision theory in which a sticking coefficient is used as an empirical parameter to predict surface reactions. A parameter study is carried out with various optical fiber inlet temperature and drawing speed, and validated with experiment results.
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Lefebvre-Brion, H. "Theoretical treatment by the multichannel quantum defect theory of the competition between autoionization and predissociation in the photoionization of diatomic molecules." In Half collision resonance phenomena in molecules. AIP, 1991. http://dx.doi.org/10.1063/1.40542.

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