Results 291 to 300 of about 3,479,040 (391)

Thermodynamic calculations using reverse Monte Carlo

Physical Review E, 2021
We introduce the theoretical background needed to perform thermodynamic calculations using reverse Monte Carlo (RMC). The theory is developed for binary A_{x}B_{1-x} lattice systems. The main assumption is that the arrangement of A and B atoms can be described using short-ranged order (SRO) parameters.
Gargi Agrahari, Abhijit Chatterjee
openaire   +2 more sources

Nonequilibrium thermodynamic calculation and experimental investigation of an additively manufactured functionally graded material

, 2020
Computational thermodynamics has been increasingly adopted mainly because of its capability in providing valuable thermodynamic information of various phases.
Yang Liu, Yachao Wang, Xin Wu, Jing Shi
semanticscholar   +1 more source

A critical review of the estimation of the thermodynamic parameters on adsorption equilibria. Wrong use of equilibrium constant in the Van't Hoof equation for calculation of thermodynamic parameters of adsorption

Journal of Molecular Liquids, 2019
In the adsorption literature, the Van't Hoff equation is used in different manners without any criteria about the concepts of physical-chemistry of equilibrium for calculation of thermodynamic parameters of adsorption. Indeed, the equilibrium constant (K)
E. Lima, A. Hosseini-Bandegharaei, J. Moreno-Piraján, I. Anastopoulos   +3 more
semanticscholar   +1 more source

Thermodynamic calculations in biological systems

Biophysical Chemistry, 2005
The ability to compute intra- and inter-molecular interactions provides the opportunity to gain a deeper understanding of previously intractable problems in biochemistry and biophysics. This review presents three examples in which molecular dynamics calculations were used to gain insight into the atomic detail underlying important experimental ...
L Mario, Amzel, Xavier, Siebert, Anthony, Armstrong, German, Pabon   +3 more
openaire   +2 more sources

High-temperature properties and microstructural evolution of Al–Cu–Mn-RE (La/Ce) alloy designed through thermodynamic calculation

Materials Science & Engineering: A, 2019
A theory guide method based on thermodynamic calculation and experimental verification is performed on the composition optimization and heat treatment process of heat-resistant Al–Cu–Mn-RE(La/Ce) alloys.
Binbin Zhao, Y. Zhan, Hong-qun Tang
semanticscholar   +1 more source

Thermodynamic calculations made easy

Journal of Phase Equilibria, 1993
Thermodynamic calculations are used regularly by researchers at universities and in industry to reduce experimental work and to know the equilibrium state. The use of fast computers has supported the development of general software and databases. These fast computers have reached a mature state where almost any type of equilibrium or diagram can be ...
B. Jansson, M. Schalin, B. Sundman
openaire   +1 more source

Comparison of the nonlinear and linear forms of the van't Hoff equation for calculation of adsorption thermodynamic parameters (∆S° and ∆H°)

, 2020
The use of nonlinear fitting of data of isotherm and kinetics is becoming more frequently used in the adsorption literature since the authors are becoming convinced that the use of linear isotherm and kinetics adsorption models could lead to extremally ...
E. Lima, A. Gomes, Hai Nguyen Tran
semanticscholar   +1 more source