Results 261 to 270 of about 65,345 (302)

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 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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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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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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A Simple Analog Computer for Thermodynamic Calculations.

The Journal of Physical Chemistry, 1951
H R, DAVIDSON, D L, FULLER
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THERMODYNAMICS AND THEORETICAL CALCULATIONS

1979
PETER J. STANG, ZVI RAPPOPORT, MICHAEL HANACK, L.R. SUBRAMANIAN   +3 more
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Thermodynamic calculation and solidification behavior of the La-Pr-Fe and Ce-Pr-Fe ternary systems

Calphad: Computer Coupling of Phase Diagrams and Thermochemistry, 2021
M H Rong, Q R Yao, G H Rao
exaly  

Thermodynamic calculations and modeling for ceramics

2019
Thermodynamic calculations are usually the starting point for materials design or synthesis process in materials science. They allow to predict phases at equilibrium under specific conditions, to plot property diagrams, and of course to compute phase diagrams.
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