Matches in SemOpenAlex for { <https://semopenalex.org/work/W2014139713> ?p ?o ?g. }
- W2014139713 abstract "In this work, we aim to develop a version of the Statistical Associating Fluid Theory (SAFT)-γ equation of state (EOS) that is compatible with united-atom force fields, rather than experimental data. We rely on the accuracy of the force fields to provide the relation to experimental data. Although, our objective is a transferable theory of interfacial properties for soft and fused heteronuclear chains, we first clarify the details of the SAFT-γ approach in terms of site-based simulations for homogeneous fluids. We show that a direct comparison of Helmholtz free energy to molecular simulation, in the framework of a third order Weeks-Chandler-Andersen perturbation theory, leads to an EOS that takes force field parameters as input and reproduces simulation results for Vapor-Liquid Equilibria (VLE) calculations. For example, saturated liquid density and vapor pressure of n-alkanes ranging from methane to dodecane deviate from those of the Transferable Potential for Phase Equilibria (TraPPE) force field by about 0.8% and 4%, respectively. Similar agreement between simulation and theory is obtained for critical properties and second virial coefficient. The EOS also reproduces simulation data of mixtures with about 5% deviation in bubble point pressure. Extension to inhomogeneous systems and united-atom site types beyond those used in description of n-alkanes will be addressed in succeeding papers." @default.
- W2014139713 created "2016-06-24" @default.
- W2014139713 creator A5015149744 @default.
- W2014139713 creator A5090383475 @default.
- W2014139713 date "2013-12-16" @default.
- W2014139713 modified "2023-09-23" @default.
- W2014139713 title "Adapting SAFT-γ perturbation theory to site-based molecular dynamics simulation. I. Homogeneous fluids" @default.
- W2014139713 cites W1261644857 @default.
- W2014139713 cites W1502307117 @default.
- W2014139713 cites W1625910593 @default.
- W2014139713 cites W1845618662 @default.
- W2014139713 cites W1964100655 @default.
- W2014139713 cites W1966935433 @default.
- W2014139713 cites W1968030473 @default.
- W2014139713 cites W1971335801 @default.
- W2014139713 cites W1971666903 @default.
- W2014139713 cites W1975266879 @default.
- W2014139713 cites W1978922595 @default.
- W2014139713 cites W1980129209 @default.
- W2014139713 cites W1980316105 @default.
- W2014139713 cites W1980669754 @default.
- W2014139713 cites W1986270124 @default.
- W2014139713 cites W1986940276 @default.
- W2014139713 cites W1987327282 @default.
- W2014139713 cites W1990091871 @default.
- W2014139713 cites W1990704765 @default.
- W2014139713 cites W1991572399 @default.
- W2014139713 cites W1991574873 @default.
- W2014139713 cites W1996013733 @default.
- W2014139713 cites W1996392671 @default.
- W2014139713 cites W1998834176 @default.
- W2014139713 cites W2002043503 @default.
- W2014139713 cites W2003949305 @default.
- W2014139713 cites W2004800697 @default.
- W2014139713 cites W2005202025 @default.
- W2014139713 cites W2005339073 @default.
- W2014139713 cites W2006572656 @default.
- W2014139713 cites W2008312376 @default.
- W2014139713 cites W2014476508 @default.
- W2014139713 cites W2015546838 @default.
- W2014139713 cites W2015797561 @default.
- W2014139713 cites W2015970793 @default.
- W2014139713 cites W2016377466 @default.
- W2014139713 cites W2016646169 @default.
- W2014139713 cites W2019465613 @default.
- W2014139713 cites W2019572319 @default.
- W2014139713 cites W2020169485 @default.
- W2014139713 cites W2020798000 @default.
- W2014139713 cites W2022287401 @default.
- W2014139713 cites W2022309251 @default.
- W2014139713 cites W2022798283 @default.
- W2014139713 cites W2025576080 @default.
- W2014139713 cites W2028602090 @default.
- W2014139713 cites W2028668475 @default.
- W2014139713 cites W2028884559 @default.
- W2014139713 cites W2028922082 @default.
- W2014139713 cites W2031107710 @default.
- W2014139713 cites W2031623225 @default.
- W2014139713 cites W2032639174 @default.
- W2014139713 cites W2034002438 @default.
- W2014139713 cites W2037573903 @default.
- W2014139713 cites W2037929372 @default.
- W2014139713 cites W2040849927 @default.
- W2014139713 cites W2043470193 @default.
- W2014139713 cites W2045119765 @default.
- W2014139713 cites W2045254762 @default.
- W2014139713 cites W2045319399 @default.
- W2014139713 cites W2047915365 @default.
- W2014139713 cites W2051973840 @default.
- W2014139713 cites W2052017324 @default.
- W2014139713 cites W2053168115 @default.
- W2014139713 cites W2054597656 @default.
- W2014139713 cites W2059318390 @default.
- W2014139713 cites W2060030417 @default.
- W2014139713 cites W2062461420 @default.
- W2014139713 cites W2063164424 @default.
- W2014139713 cites W2063477305 @default.
- W2014139713 cites W2064969595 @default.
- W2014139713 cites W2065203173 @default.
- W2014139713 cites W2067153323 @default.
- W2014139713 cites W2068210905 @default.
- W2014139713 cites W2069834501 @default.
- W2014139713 cites W2070896711 @default.
- W2014139713 cites W2071037038 @default.
- W2014139713 cites W2071665629 @default.
- W2014139713 cites W2071798250 @default.
- W2014139713 cites W2075217085 @default.
- W2014139713 cites W2075889096 @default.
- W2014139713 cites W2078019542 @default.
- W2014139713 cites W2078402834 @default.
- W2014139713 cites W2081270721 @default.
- W2014139713 cites W2081892430 @default.
- W2014139713 cites W2082065545 @default.
- W2014139713 cites W2083990481 @default.
- W2014139713 cites W2084041890 @default.
- W2014139713 cites W2085237940 @default.
- W2014139713 cites W2089530102 @default.
- W2014139713 cites W2092257520 @default.
- W2014139713 cites W2092789052 @default.
- W2014139713 cites W2093360988 @default.