Results 251 to 260 of about 326,428 (296)

Calculation of thermodynamic properties for refrigerants

High Temperatures-High Pressures, 2001
For the Lennard-Jones fluid, a mathematical model for computing thermodynamic functions of state in the liquid and gas domain with the help of statistical thermodynamics is developed. To calculate the thermodynamic properties of real fluid, the Johnson-Zollweg-Gubbins model based on the modified Benedict-Webb-Rubin equation of state, Chunxi-Yigui ...
Jurij Avsec, Milan Marčič
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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
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The influence of isotopomers on calculated thermodynamics quantities

Molecular Physics, 2003
The effects of using the naturally occurring mixture of isotopomers for calculating thermo-dynamic contributions, rather than using only the compound with the most common isotopes, is examined. The effects are small, even for challenging systems like polyhalogenated compounds.
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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
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Calculations of the Thermodynamic Properties of Polymers

Russian Chemical Reviews, 1984
The methods for the calculation of the thermodynamic parameters of various classes of polymers are examined. Together with a description of the classical phenomenological approaches, much attention has been devoted to the description of computational methods involving the modelling of the properties of polymers on the basis of the corresponding ...
L I Pavlinov, G N Marchenko, Yurii A Lebedev   +2 more
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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
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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
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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.
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Thermodynamic cycles and the calculation of pKa

Chemical Physics Letters, 2003
Abstract A theoretical equation for the calculation of p K a based on a proton transfer reaction between the acid and one water molecule is derived using the general chemical equilibrium relationship. The present result is compared with two equations recently used that were based on thermodynamic cycles, but predict different p K a ’s. It is shown
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ON THE CALCULATION OF THE THERMODYNAMIC ICE POINT

Journal of the American Society for Naval Engineers, 1952
SUMMARYThe computation of the ice point on the Kelvin Temperature scale is surveyed. The standard method of solving the equation of the constant pressure gas thermometer is reviewed.Consideration is given to an alternate procedure in which is formulated, facilitating the integration of that term.
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