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• W1506475850 abstract "Thermodynamic properties of fluids are of key importance for the chemical industry. Presently, the fluid property models used in process design and optimization are mostly equations of state or G (E) models, which are parameterized using experimental data. Molecular modeling and simulation based on classical force fields is a promising alternative route, which in many cases reasonably complements the well established methods. This chapter gives an introduction to the state-of-the-art in this field regarding molecular models, simulation methods, and tools. Attention is given to the way modeling and simulation on the scale of molecular force fields interact with other scales, which is mainly by parameter inheritance. Parameters for molecular force fields are determined both bottom-up from quantum chemistry and top-down from experimental data. Commonly used functional forms for describing the intra- and intermolecular interactions are presented. Several approaches for ab initio to empirical force field parameterization are discussed. Some transferable force field families, which are frequently used in chemical engineering applications, are described. Furthermore, some examples of force fields that were parameterized for specific molecules are given. Molecular dynamics and Monte Carlo methods for the calculation of transport properties and vapor-liquid equilibria are introduced. Two case studies are presented. First, using liquid ammonia as an example, the capabilities of semi-empirical force fields, parameterized on the basis of quantum chemical information and experimental data, are discussed with respect to thermodynamic properties that are relevant for the chemical industry. Second, the ability of molecular simulation methods to describe accurately vapor-liquid equilibrium properties of binary mixtures containing CO(2) is shown." @default.
• W1506475850 created "2016-06-24" @default.
• W1506475850 creator A5039117244 @default.
• W1506475850 creator A5050997845 @default.
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• W1506475850 date "2011-01-01" @default.
• W1506475850 modified "2023-10-18" @default.
• W1506475850 title "Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields" @default.
• W1506475850 cites W121219199 @default.
• W1506475850 cites W1501145371 @default.
• W1506475850 cites W1508013266 @default.
• W1506475850 cites W1513923893 @default.
• W1506475850 cites W1580895611 @default.
• W1506475850 cites W1648814042 @default.
• W1506475850 cites W1662087114 @default.
• W1506475850 cites W1668732012 @default.
• W1506475850 cites W1672937535 @default.
• W1506475850 cites W1964131172 @default.
• W1506475850 cites W1964828618 @default.
• W1506475850 cites W1965004195 @default.
• W1506475850 cites W1965181102 @default.
• W1506475850 cites W1966078827 @default.
• W1506475850 cites W1966598615 @default.
• W1506475850 cites W1967553526 @default.
• W1506475850 cites W1967737979 @default.
• W1506475850 cites W1969616449 @default.
• W1506475850 cites W1971119276 @default.
• W1506475850 cites W1971745230 @default.
• W1506475850 cites W1973280481 @default.
• W1506475850 cites W1974313659 @default.
• W1506475850 cites W1974527862 @default.
• W1506475850 cites W1975702098 @default.
• W1506475850 cites W1976161355 @default.
• W1506475850 cites W1976407861 @default.
• W1506475850 cites W1976779472 @default.
• W1506475850 cites W1979239187 @default.
• W1506475850 cites W1980161998 @default.
• W1506475850 cites W1980705414 @default.
• W1506475850 cites W1982200982 @default.
• W1506475850 cites W1982466372 @default.
• W1506475850 cites W1983118202 @default.
• W1506475850 cites W1983567619 @default.
• W1506475850 cites W1984104023 @default.
• W1506475850 cites W1985057016 @default.
• W1506475850 cites W1987283414 @default.
• W1506475850 cites W1987450039 @default.
• W1506475850 cites W1989394662 @default.
• W1506475850 cites W1990161102 @default.
• W1506475850 cites W1990274880 @default.
• W1506475850 cites W1990412546 @default.
• W1506475850 cites W1991215536 @default.
• W1506475850 cites W1992037331 @default.
• W1506475850 cites W1992596637 @default.
• W1506475850 cites W1992907138 @default.
• W1506475850 cites W1993383767 @default.
• W1506475850 cites W1993397673 @default.
• W1506475850 cites W1994055814 @default.
• W1506475850 cites W1994360817 @default.
• W1506475850 cites W1996282759 @default.
• W1506475850 cites W1997148844 @default.
• W1506475850 cites W1997151511 @default.
• W1506475850 cites W1997541893 @default.
• W1506475850 cites W2000477719 @default.
• W1506475850 cites W2000520201 @default.
• W1506475850 cites W2000793695 @default.
• W1506475850 cites W2003301106 @default.
• W1506475850 cites W2003329164 @default.
• W1506475850 cites W2003380722 @default.
• W1506475850 cites W2004020442 @default.
• W1506475850 cites W2006271210 @default.
• W1506475850 cites W2006461837 @default.
• W1506475850 cites W2006755239 @default.
• W1506475850 cites W2008009497 @default.
• W1506475850 cites W2009648773 @default.
• W1506475850 cites W2009753754 @default.
• W1506475850 cites W2009976708 @default.
• W1506475850 cites W2009987272 @default.
• W1506475850 cites W2010587930 @default.
• W1506475850 cites W2012907468 @default.
• W1506475850 cites W2013003694 @default.
• W1506475850 cites W2015794896 @default.
• W1506475850 cites W2016377466 @default.
• W1506475850 cites W2018021656 @default.
• W1506475850 cites W2018745374 @default.
• W1506475850 cites W2018763953 @default.
• W1506475850 cites W2019029723 @default.
• W1506475850 cites W2019145327 @default.
• W1506475850 cites W2019465613 @default.
• W1506475850 cites W2021168969 @default.
• W1506475850 cites W2021795396 @default.
• W1506475850 cites W2022283048 @default.
• W1506475850 cites W2022818457 @default.
• W1506475850 cites W2023271753 @default.
• W1506475850 cites W2023329499 @default.
• W1506475850 cites W2023448877 @default.
• W1506475850 cites W2025461625 @default.
• W1506475850 cites W2025883589 @default.
• W1506475850 cites W2026428297 @default.

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