Molecular Theory Of Gases Research Articles

Electronic coarse graining enhances the predictive power of molecular simulation allowing challenges in water physics to be addressed

One key factor that limits the predictive power of molecular dynamics simulations is the accuracy and transferability of the input force field. Force fields are challenged by heterogeneous environments, where electronic responses give rise to biologically important forces such as many-body polarisation and dispersion. The importance of polarisation in the condensed phase was recognised early on, as described by Cochran in 1959 [Philosophical Magazine 4 (1959) 1082–1086] [32]. Currently in molecular simulation, dispersion forces are treated at the two-body level and in the dipole limit, although the importance of three-body terms in the condensed phase was demonstrated by Barker in the 1980s [Phys. Rev. Lett. 57 (1986) 230–233] [72]. One approach for treating both polarisation and dispersion on an equal basis is to coarse grain the electrons surrounding a molecular moiety to a single quantum harmonic oscillator (cf. Hirschfelder, Curtiss and Bird 1954 [The Molecular Theory of Gases and Liquids (1954)] [37]). The approach, when solved in strong coupling beyond the dipole limit, gives a description of long-range forces that includes two- and many-body terms to all orders. In the last decade, the tools necessary to implement the strong coupling limit have been developed, culminating in a transferable model of water with excellent predictive power across the phase diagram. Transferability arises since the environment automatically identifies the important long range interactions, rather than the modeller through a limited set of expressions. Here, we discuss the role of electronic coarse-graining in predictive multiscale materials modelling and describe the first implementation of the method in a general purpose molecular dynamics software: QDO_MD.

(Invited) Thermodynamics, Stress, and Stefan-Maxwell Diffusion in Solids: Application to Small-Strain Materials Used in Commercial Lithium-Ion Batteries

Two different approaches have appeared in the literature in order to derive transport equations for coupled diffusion and stress in lithium host materials. The first approach is taken from solid mechanics and is described in detail, for example, in the work of Larché and Cahn [1] or in the reference text by Gurtin et al. [2]. Other examples of this approach can be found in Li [3] and Zhang et al. [4]. The second approach has been used by electrochemical researchers including Christensen and Newman [5] and Rengenathan et al. [6] to derive transport equations for lithium host materials, based on the Stefan-Maxwell equations as described in Hirschfelder et al. [7] and discussed in Bird and Klingenberg [8] for the treatment of gases and liquids. One of the motivations for this paper was the need to reconcile the different flux relations that result from these two approaches. Gases and liquids do not sustain a gradient in pressure or stress under equilibrium conditions in the absence of other body forces, such as gravity. In contrast, solids can maintain a stress gradient under equilibrium conditions. Hence, the most basic thermodynamic underpinnings in the treatment of a solid must differ from that of a liquid or gas, and this fact led us to employ the methods reviewed in [1,2] (the first approach). The second approach results in a version of the Stefan-Maxwell equations in which driving forces for diffusion are given by gradients of species concentrations, pressure, and temperature. The rigorous basis for these equations has led to their wide application to transport problems involving liquids and gases, but their application to solids is made difficult by the fact that the driving forces do not explicitly consider stress as it appears in solids. In [5] and [6] the pressure gradient is replaced by the hydrostatic-stress gradient in a solid. It is at this point in the derivation of flux relations where differences in the two approaches appear. The derivation of transport relations starts with the second law of thermodynamics, which leads to the formulation of a positive definite transport matrix relating fluxes and driving forces. The choice of which transport matrix to use must then be made based on the specific problem in question. Our approach is to modify the driving forces in the Stefan-Maxwell equations so as to accommodate stress gradients in the solid state. This is done using a generalized Gibbs-Duhem equation that includes gradients of stress within a solid. The transport matrix resulting from the Stefan-Maxwell equations is shown to be positive definite if all of the binary diffusion coefficients have positive values. These two steps demonstrate that the resulting Stefan-Maxwell equations are consistent with the thermodynamics as described in Gurtin et al. [2]. We consider substitutional and interstitial alloys. One of the purposes of this work is to present a rigorous derivation of a simple form of such models, thereby providing a basis on which further complications can be added. In particular, the model considered here ignores creation or annihilation of lattice sites, so that the total amount of all species (which is the same as the number of lattice sites) is conserved. Phase changes are also not considered. Plasticity effects will not be considered and we restrict our attention here only to the case of small strain theory, which is viewed as a preliminary step to the more general finite strain theory. The models considered will allow for the host species to be either mobile or immobile, and some comparisons of these two theories are given by numerical simulation. The model is also assumed to be isothermal. Complete details are given in [9]. F.C. Larché and J.W. Cahn, Acta metall., 30, 1835 (1982).M.E. Gurtin, E. Fried and L. Anand, The Mechanics and Thermodynamics of Continua, Cambridge University Press, New York, 2010.J. C-M. Li, Metallurgical Transactions A, 9A, 1353 (1978).X. Zhang, Wei Shyy, and A. M. Sastry, J. Electrochem. Soc., 154, A910 (2007).J. Christensen and J. Newman, J. Solid State Electrochem., 10, 293 (2006).S. Renganathan, G. Sikha, S. Santhanagopalan, and R. E. White, J. Electrochem. Soc., 157, A155 (2010).J. 0. Hirschfelder, C. F. Curtiss, and R. B. Bird, Molecular Theory of Gases and Liquids, Wiley, New York, 1954.R. B. Bird and D. J. Klingenberg, Advances in Water Resources, 62, 238 (2013).D. R. Baker, M. W. Verbrugge and A.F. Bower, J. Solid State Electrochem ., DOI 10.1007/s10008-015-3012-7 (2015).

Calculation of a plasma HgDyI3 transport coefficients

This work is devoted to the calculation of the chemical composition and transport coefficients of HgDyI3 plasmas in thermal equilibrium. These calculations are performed for pressures equal to 2MP and for temperatures varying from 1000 to 10 000 K. The thermal and electrical conductivity as well as viscosity have been computed as a function of temperature at different atomic ratios. The computational method proposed by Devoto from the classical formalism described by Hirschfelder et al. [Molecular Theory of Gases and Liquids (John Wiley and Sons, New York, 1954)] is used.

Optical oscillator strength distribution of amino acids from 3 to 250 eV and examination of the Thomas–Reiche–Kuhn sum rule

Absorption spectra of thin films of glycine (Gly), alanine (Ala), valine (Val), serine (Ser), leucine (Leu), phenylalanine (Phe) and methinine (Met) were measured in absolute values of absorption cross section σ( E) for the photon energy E from 3 to 250 eV. We translated σ( E) into the optical oscillator strength distribution df/dE and we examined the Thomas–Reiche–Kuhn sum rule [Hirschfelder, J.O., Curtiss, C.F., Bird, R.B., 1954. Molecular Theory of Gases and Liquids. Wiley, New York, p. 890]. We concluded that T–R–K sum rule was correctly applicable for such relatively large size of biomolecules.

Quantum effects from a purely geometrical relativity theory

A purely geometrical relativity theory results from a construction that produces from three-dimensional space a happy unification of Kaluza's five-dimensional theory andWeyl's conformal theory. The theory can provide geometrical explanations for the following observed phenomena, among others: (a) visibility lifetimes of elementary particles of lengths inversely proportional to their rest masses; (b) the equality of charge magnitude among all charged particles interacting at an event; (c) the propensity of electrons in atoms to be seen in discretely spaced orbits; and (d) 'quantum jumps' between those orbits. This suggests the possibility that the theory can provide a deterministic underpinning of quantum mechanics like that provided to thermodynamics by the molecular theory of gases.

Transport phenomena

Transport phenomena

A rational reconstruction of the kinetic molecular theory of gases based on history and philosophy of science and its implications for chemistry textbooks

Research in science education has recognized the importance of history and philosophy of science. Given this perspective, the study was designed to develop a framework for examining the way in which chemistry textbooks describe the kinetic theory and related issues. The framework was developed by a rational reconstruction of the kinetic molecular theory of gases based primarily on the interpretations of Maxwell and Boltzmann, by historians and philosophers of science. Another aspect of the framework was based on an analysis of freshman chemistry students' performance on gas problems that required the use of algorithms or conceptual understanding. Subsequently, 22 textbooks were evaluated using a framework consisting of six criteria. Results obtained showed that most textbooks lacked a history and philosophy of science framework and did not deal adequately with the following aspects: (1) Postulates of the kinetic theory were speculative and played the role of simplifying assumptions, considered to be the rule in science rather than being the exceptions; (2) Based on these simplifying assumptions, the theorists built a series of tentative models that progressively incorporated the behavior of real gases; (3) Similar to other research programs in the history of science, Maxwell's was based on inconsistent foundations; (4) Development of the kinetic theory had to compete with chemical thermodynamics, a rival research program; (5) Maxwell and Boltzmann facilitated our understanding of gas behavior beyond the observable hydrodynamical laws, by explaining the internal properties (e.g., molecular collisions).

Reasoning About Luck: Probability and Its Uses in Physics

This book introduces the reader to statistical reasoning and its use in physics. It is based on a course taught to non-science majors at Cornell, and differs from other treatments by its wide-ranging use of quantitative methods, which are built up in a constructive way and assume only that the reader can add, subtract, multiply and divide with confidence. The author begins with a self-contained introduction to the everyday uses of probability, including the quantitative assessment of statistical information. Following a chapter on useful mathematical concepts, he develops the basic ideas of mechanical motion, the molecular theory of gases, entropy as a measure of molecular agitation, limitations on the conversion of heat to work, the physics of the direction of time, chaos, and the role of probability in quantum mechanics. To aid self-instruction, there are solved problems at the end of each chapter.

Diffusion and thermal diffusion phenomena of neutral species in the high temperature range (2000–4000 K). III. Ranges of validity of the binary mixture hypothesis in an argon/helium plasma flow

In the paper I of this series, thermal diffusion factor measurements in a rf argon and helium plasma flow were reported. The values of the thermal diffusion factors αT have been obtained from the experimental results assuming that the plasma mixture was a binary one. In Paper II, theoretical calculations of the thermal diffusion factors in the case of an argon/helium binary mixture in the high temperature range were reported. Then we compared the theoretical calculations and the experimental results. In this paper, we have now to check the binary mixture assumption. For that purpose, electron temperatures and electron number densities were measured by means of spectrometric diagnosis. Then theoretical claculations using the molecular theory of gases (Hirschfelder–Curtiss–Bird) in order to examine the influence of charged particles on the diffusion properties of the neutral species were carried out.

Asymptotic Solution for Viscous, Absorbing, Emitting Shock Layer

16 Rhinehardt, J., private communication, Dec. 1969, Air Force Weapon-Lab. Albuquerque. 16 Langmuir, I., Reactions at Low Pressures, Proceedings of the American Chemical Society, 1915, p. 1139. 17 Matting, F. W. and Chapman, D. R., Analysis of Surface Albation of Noncharring Materials With Description of Associated Computing Program, TN-D-3758, 1966, NASA. 18 Hirschfelder, J. O., Curtiss, C. F., and Bird, R. B., Molecular Theory of Gases and Liquids, Wiley, New York, 1954, p. 283. 19 Altman, R. L., Unpublished Paper, 1970, NASA. 0 Fogaroli, R. P. and Brant, D. N., Re-Evaluation of Thermochemical Ablation, Fundamentals Memo TFM-9151-060, 1968, Thermodynamics Lab., General Electric. 21 Doltori, T. A., Maurer, R. E., and Goldstein, H. E., Thermodynamic Performance of Carbon in Hyperthermal Environment, AIAA Paper 68-754, Los Angeles, Calif., 1968. Schoessow, G. J., Graphite Triple Point and SolidusLiquidus Interface Experimentally Determined up to 1000 Atmospheres, CR-1148, 1968, NASA. 23 Zavitsanos, P. D., Experimental Study of the Sublimation of at High Temperatures, Final Report Contract AT(929-1 >789, 1969, Sandia Labs., Albuquerque. 24 Boehringer, J. C. and Spindler, R. J., Radiant Heating of Semi-Transparent Materials, AIAA Journal, Vol. 1, No. 1, Jan. 1963, p. 84.

Molecular Theory of Gases and Liquids.

Molecular Theory of Gases and Liquids.

Molecular theory of gases and liquids

ADVERTISEMENT RETURN TO ISSUEPREVBook and Media Revie...Book and Media ReviewNEXTMolecular theory of gases and liquidsRobert L. Scott Cite this: J. Chem. Educ. 1955, 32, 4, 232Publication Date (Print):April 1, 1955Publication History Received3 August 2009Published online1 April 1955Published inissue 1 April 1955https://doi.org/10.1021/ed032p232.2RIGHTS & PERMISSIONSArticle Views1104Altmetric-Citations-LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit PDF (2 MB) Get e-Alerts Get e-Alerts

Molecular Theory of Gases and Liquids

Molecular theory of gases and liquids , Molecular theory of gases and liquids , مرکز فناوری اطلاعات و اطلاع رسانی کشاورزی

The Molecular Theory of Gases and Liquids.J. O. Hirschfelder, C. F. Curtiss and R. B. Bird. John Wiley,New York. Chapman & Hall, London, 1954. 1,219 pp.Diagrams. 160s.

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