Results 241 to 250 of about 1,220,716 (286)
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The influence of isotopomers on calculated thermodynamics quantities
Molecular Physics, 2003The 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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Calculations of the Thermodynamic Properties of Polymers
Russian Chemical Reviews, 1984The 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 +2 more
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Calculation of thermodynamic equilibrium properties
Fluid Phase Equilibria, 1992A 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, 2003Abstract 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 calculation for alloy systems
Metallurgical and Materials Transactions B, 1999The 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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ON THE CALCULATION OF THE THERMODYNAMIC ICE POINT
Journal of the American Society for Naval Engineers, 1952SUMMARYThe 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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Thermodynamic Calculations for Systems Biocatalysis
2015Abstract ‘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 +2 more
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Thermodynamic Calculation of Melting Heat
Journal of Thermodynamics & Catalysis, 2016In the present paper, the method for approximate calculation of phase space volumes proposed in Ref. [1] is extended. Expressions for the melting heat of materials with f.c.c., b.c.c. and h.c.p. lattices are derived. Experimental results are compared to numerical calculations for a number of elements.
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Thermodynamic calculations on biological molecules
International Journal of Quantum Chemistry, 1988Application 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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A Simple Analog Computer for Thermodynamic Calculations.
The Journal of Physical Chemistry, 1951H R, DAVIDSON, D L, FULLER
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