Thermodynamic Properties of the Williams, OPLS-AA, and MMFF94 All-Atom Force Fields for Normal Alkanes

1998 ◽  
Vol 102 (14) ◽  
pp. 2578-2586 ◽  
Author(s):  
Bin Chen ◽  
Marcus G. Martin ◽  
J. Ilja Siepmann
Keyword(s):  
Thermodynamic Properties ◽  
Force Fields ◽  
Normal Alkanes

Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields

2011 ◽  
pp. 201-249 ◽  
Author(s):  
Gabriela Guevara-Carrion ◽  
Hans Hasse ◽  
Jadran Vrabec
Keyword(s):  
Thermodynamic Properties ◽  
Chemical Industry ◽  
Force Fields

Automated development of force fields for the calculation of thermodynamic properties: acetonitrile as a case study

2013 ◽  
Vol 39 (2) ◽  
pp. 109-118 ◽  
Author(s):  
Stephan Deublein ◽  
Patrick Metzler ◽  
Jadran Vrabec ◽  
Hans Hasse
Keyword(s):  
Thermodynamic Properties ◽  
Force Fields

scholarly journals Thermodynamic Scaling of the Shear Viscosity of Lennard-Jones Chains of Variable Rigidity

Liquids ◽  
2021 ◽  
Vol 1 (1) ◽  
pp. 96-108
Author(s):  
Stephanie Delage Santacreu ◽  
Hai Hoang ◽  
Samy Khennache ◽  
Guillaume Galliero
Keyword(s):  
Shear Viscosity ◽  
Force Fields ◽  
Coarse Grained ◽  
Molecular Models ◽  
Normal Alkanes ◽  
Lennard Jones ◽  
Simple Alternative ◽  
Points Of View ◽  
Dynamics Simulations ◽  
Real Fluids

In this work, the thermodynamic scaling framework has been used to emphasize the limitations of fully flexible coarse grained molecular models to yield shear viscosity of real liquids. In particular, extensive molecular dynamics simulations have confirmed that, while being reasonable to describe the viscosity of short normal alkanes, the fully flexible Lennard-Jones and Mie chains force fields are inadequate to capture the density dependence of shear viscosity of medium to long alkanes. In addition, it is shown that such a weakness in terms of coarse grained molecular models can be readily quantified by using the thermodynamic scaling framework. As a simple alternative to these force fields, it is demonstrated that the insertion of a variable intramolecular rigidity in the Lennard-Jones chains model exhibits promising results to model medium to long chain-like real fluids from both thermodynamic and viscosity points of view.

Thermodynamic properties of small normal alkanes from an interaction-site model

1990 ◽  
Vol 55 (1-2) ◽  
pp. 87-107 ◽  
Author(s):  
Bjørn Kvamme ◽  
Terje Hertzberg
Keyword(s):  
Thermodynamic Properties ◽  
Normal Alkanes ◽  
Interaction Site ◽  
Site Model

Normal Alkanes, Multialkane Synthetic Model Mixtures, and Real Petroleum Waxes:  Crystallographic Structures, Thermodynamic Properties, and Crystallization

2002 ◽  
Vol 47 (2) ◽  
pp. 115-143 ◽  
Author(s):  
Michel Dirand ◽  
Mohammed Bouroukba ◽  
Virginie Chevallier ◽  
Dominique Petitjean ◽  
Emmanuel Behar ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Normal Alkanes ◽  
Synthetic Model ◽  
Crystallographic Structures
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