Liquid–Vapor Equilibria of Ionic Liquids from a SAFT Equation of State with Explicit Electrostatic Free Energy Contributions

2015 ◽  
Vol 119 (18) ◽  
pp. 5864-5872 ◽  
Author(s):  
Orlando Guzmán ◽  
J. Eloy Ramos Lara ◽  
Fernando del Río
Keyword(s):  
Free Energy ◽  
Ionic Liquids ◽  
Equation Of State ◽  
Electrostatic Free Energy ◽  
Liquid Vapor

Examining sharp restart in a Monte Carlo method for the linearized Poisson–Boltzmann equation

2020 ◽  
Vol 26 (3) ◽  
pp. 223-244
Author(s):  
W. John Thrasher ◽  
Michael Mascagni
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Monte Carlo Algorithm ◽  
Significant Bias ◽  
Poisson Boltzmann ◽  
Electrostatic Free Energy ◽  
Poisson Boltzmann Equation ◽  
The Stability ◽  
Potential Methods ◽  
The Individual

AbstractIt has been shown that when using a Monte Carlo algorithm to estimate the electrostatic free energy of a biomolecule in a solution, individual random walks can become entrapped in the geometry. We examine a proposed solution, using a sharp restart during the Walk-on-Subdomains step, in more detail. We show that the point at which this solution introduces significant bias is related to properties intrinsic to the molecule being examined. We also examine two potential methods of generating a sharp restart point and show that they both cause no significant bias in the examined molecules and increase the stability of the run times of the individual walks.

scholarly journals An equation of state for partially ionized plasmas: The Coulomb contribution to the free energy

2015 ◽  
Vol 16 ◽  
pp. 36-40 ◽  
Author(s):  
D.P. Kilcrease ◽  
J. Colgan ◽  
P. Hakel ◽  
C.J. Fontes ◽  
M.E. Sherrill
Keyword(s):  
Free Energy ◽  
Equation Of State ◽  
Ionized Plasmas ◽  
Partially Ionized Plasmas ◽  
Partially Ionized ◽  
Coulomb Contribution

Explicit Gibbs free energy equation of state for solids

2008 ◽  
Vol 69 (8) ◽  
pp. 1912-1922 ◽  
Author(s):  
Eli Brosh ◽  
Roni Z. Shneck ◽  
Guy Makov
Keyword(s):  
Free Energy ◽  
Equation Of State ◽  
Gibbs Free Energy ◽  
Energy Equation

scholarly journals A thermodynamic origin for the Cohen-Kaplan-Nelson bound

2021 ◽  
Author(s):  
Satish Ramakrishna
Keyword(s):  
General Relativity ◽  
Free Energy ◽  
Equation Of State ◽  
Density Of States ◽  
Canonical Ensemble ◽  
Field Theories ◽  
Quantum Field Theories ◽  
Quantum Field ◽  
Local Quantum ◽  
The Universe

Abstract The Cohen-Kaplan-Nelson bound is imposed on the grounds of logical consistency (with classical General Relativity) upon local quantum field theories. This paper puts the bound into the context of a thermodynamic principle applicable to a field with a particular equation of state in an expanding universe. This is achieved without overtly appealing to either a decreasing density of states or a minimum coupling requirement, though they might still be consistent with the results described. The paper establishes that the holographic principle applied to cosmology is consistent with minimizing the free energy of the universe in the canonical ensemble, upon the assumption that the ultraviolet cutoff is a function of the causal horizon scale.

Free-Energy Relationships and Solvatochromatic Properties of 1-Alkyl-3-methylimidazolium Ionic Liquids

2002 ◽  
pp. 270-288 ◽  
Author(s):  
Jonathan G. Huddleston ◽  
Grant A. Broker ◽  
Heather D. Willauer ◽  
Robin D. Rogers
Keyword(s):  
Free Energy ◽  
Ionic Liquids ◽  
Energy Relationships
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