Helmholtz free energy of an anharmonic crystal to O(λ4). III. Equation of state for the Lennard-Jones solid

1985 ◽  
Vol 31 (1) ◽  
pp. 372-378 ◽  
Author(s):  
R. C. Shukla ◽  
E. R. Cowley
Keyword(s):  
Free Energy ◽  
Equation Of State ◽  
Helmholtz Free Energy ◽  
Anharmonic Crystal ◽  
Lennard Jones

Equation of state and Helmholtz free energy for the atomic system of the repulsive Lennard-Jones particles

2017 ◽  
Vol 147 (21) ◽  
pp. 214503 ◽  
Author(s):  
Ali Mirzaeinia ◽  
Farzaneh Feyzi ◽  
Seyed Majid Hashemianzadeh
Keyword(s):  
Free Energy ◽  
Equation Of State ◽  
Helmholtz Free Energy ◽  
Atomic System ◽  
Lennard Jones

Helmholtz free energy of an anharmonic crystal toO(λ4). II

1974 ◽  
Vol 10 (8) ◽  
pp. 3660-3666 ◽  
Author(s):  
R. C. Shukla ◽  
L. Wilk
Keyword(s):  
Free Energy ◽  
Helmholtz Free Energy ◽  
Anharmonic Crystal

scholarly journals Molecular simulation of adsorption from dilute solutions.

2005 ◽  
Vol 52 (3) ◽  
pp. 685-689 ◽  
Author(s):  
Werner Billes ◽  
Rupert Tscheliessnig ◽  
Johann Fischer
Keyword(s):  
Free Energy ◽  
Molecular Simulation ◽  
Helmholtz Free Energy ◽  
Local Density ◽  
Molecular Simulations ◽  
Potential Of Mean Force ◽  
Bulk Solution ◽  
Dilute Solutions ◽  
Lennard Jones ◽  
The Mean

Adsorption of biomolecules on surfaces is a perennial and general challenge relevant to many fields in biotechnology. A change of the Helmholtz free energy DeltaA takes place when a molecule becomes adsorbed out of a bulk solution. The purpose of our investigations is to explore routes for the calculation of DeltaA by molecular simulations. DeltaA can be obtained both by integration over the mean force on a molecule and via the local density. It turns out that the route via the potential of mean force prevails over the latter due to better consistency. In this work we present results for systems of 1-centre and 2-centre Lennard-Jones mixtures at a 9/3 Lennard-Jones wall.

scholarly journals A complete equation of state for polyethylene based on Helmholtz free energy

2017 ◽  
Vol 66 (5) ◽  
pp. 056501
Author(s):  
Zhang Xu-Ping ◽  
Wang Gui-Ji ◽  
Luo Bin-Qiang ◽  
Tan Fu-Li ◽  
Zhao Jian-Heng ◽  
...  
Keyword(s):  
Free Energy ◽  
Equation Of State ◽  
Helmholtz Free Energy
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