Results 301 to 310 of about 3,479,040 (391)

Thermodynamic calculation of the stacking fault energy in Fe-Cr-Mn-C-N steels

Journal of Alloys and Compounds, 2018
To determine the thermodynamic parameters for the calculation of the accurate stacking fault energy (SFE) in Fe-Cr-Mn-C-N steels using the sublattice model, the comparison between the calculated and experimental SFE values was conducted.
Seung-Joon Lee, H. Fujii, K. Ushioda
semanticscholar   +1 more source

Reasonable calculation of the thermodynamic parameters from adsorption equilibrium constant

, 2020
There is great ambiguity in the calculation of adsorption equilibrium constant and thermodynamic parameters (∆Gθ, ∆Hθ, and ∆Sθ). The calculation of ∆Gθ, ∆Hθ, and ∆Sθ requires the dimensionless standard equilibrium constant.
Tao Chen, T. Da, Yan Ma
semanticscholar   +1 more source

Modified calculations of hydrocarbon thermodynamic properties

Journal of Computational Chemistry, 2006
AbstractA test set of 65 hydrocarbons was examined to elucidate theoretically their thermodynamic properties by performing the density‐functional theory (DFT) and ab initio calculations. All the calculated data were modified using a three‐parameter calibration equation and the least‐squares approach, to determine accurately enthalpies of formation (ΔHf)
Min Hsien, Liu, Cheng, Chen
openaire   +2 more sources

Thermodynamic calculation for alloy systems

Metallurgical and Materials Transactions B, 1999
The formulas for calculating the activity coefficient, γ i, in the binary system and the activity coefficient of a solute at infinite dilution, γ 0 , as well as interaction parameters, e i
Xueyong Ding, Wenzhong Wang, Peng Fan
openaire   +1 more source

Subthreshold pion production: Thermodynamic calculation

Physical Review C, 1984
We use the thermodynamic model to calculate subthreshold pion production seen in recent experiments.
C. Gale, S. Das Gupta
openaire   +1 more source

Calculation of thermodynamic equilibrium properties

Fluid Phase Equilibria, 1992
A formalism for calculation of equilibrium properties from a model of the Helmholtz function is presented. A modular approach which enables modification of single features of the model without rewriting the entire computer code is emphasized. The formalism ensures a fully thermodynamic consistent set of relations and leads to efficient code.
J.M. Mollerup, M.L. Michelsen
openaire   +1 more source

Thermodynamic Calculations for Systems Biocatalysis

2015
Abstract ‘Systems Biocatalysis’ is a term describing multi-enzyme processes in vitro for the synthesis of chemical products. Unlike in-vivo systems, such an artificial metabolism can be controlled in a highly efficient way in order to achieve a sufficiently favourable conversion for a given target product on the basis of kinetics.
Rohana Abu, Maria T. Gundersen, John M. Woodley   +2 more
openaire   +1 more source

Calculation of statistical thermodynamic properties

Journal of Chemical Education, 1982
25. Bits and pieces, 9. A computer program for the calculation of specific heat, entropy, enthalpy, and Gibbs free energy of polyatomic molecules.
P. A. Vicharelli, C. B. Collins
openaire   +1 more source

Thermodynamic calculations on biological molecules

International Journal of Quantum Chemistry, 1988
Application of free-energy simulation methods to the calculation of thermodynamic properties for biologically relevant processes will be presented. Attention will be given to the usefulness of thermodynamic methods to explore the accuracy of empirical energy functions.
openaire   +1 more source

THERMODYNAMIC CALCULATION OF n-COMPONENT EUTECTIC MIXTURES

International Journal of Modern Physics C, 2004
This paper presents a simple numerical method to calculate the eutectic mixture composition and melting temperature. Using a Newton–Raphson method to solve the nonlinear problem, the calculation is possible for n-component eutectic. We tested this algorithm on inorganic and organic mixtures.
Brunet, L., Caillard, J., André, Pascal
openaire   +2 more sources