Gautam R, Seider WD (1979) Computation of phase and chemical equilibrium, Part II: Phase-splitting. AIChE J 25(6):999 View ArticleR. Gautam and W.D. Seider, Computation of phase and chemical equilibrium, Part II: Phase- splitting, AIChE J., 25(6):999, 1979....
A new method is proposed for the computation of simultaneous phase and chemical equilibria by minimization of the Gibbs energy. A non-linear programming approach is used which enables one to determine the number and identity of phases at equilibrium, as well as the compositions of each component ...
Chemical equilibriaPhase equilibriaA generalized approach for the calculation of complex chemical and phase equilibria is presented that is based on the simulation of the dynamic evolution of a mixture from non-equilibrium initial composition towards the final equilibrium composition. The proposed method ...
and Brown, T.H. (1987): The computa- tion of chemical equilibrium in complex systems containing non-ideal solutions. Geochim. Cosmo- chim. Acta 51, 2639-2652.de Capitani C, Brown TH (1987) The computation of chemical equilibrium in complex systems containing non-ideal solutions. Geochim...
An increasingly popular approach when solving the phase and chemical equilibrium problem is to pose it as an optimization problem. However, difficulties ar... CM Mcdonald,CA Floudas - 《Journal of Global Optimization》 被引量: 106发表: 1994年 Low-order dynamic models for ideal multicomponent dist...
A numerical study of the solute, solvent, and energy flow pathway dependence of the vibrational energy relaxation (VER) timeT1of a harmonic solute vibratio... RH Stote,SA Adelman - 《Journal of Chemical Physics》 被引量: 181发表: 1988年 Picosecond transient thermal phase grating spectroscopy: ...
Conversion of Linear to Rhombic C4 in the Gas Phase: A Joint Experimental and Theoretical Study Charge reversal (CR) and neutralization reionization (NR) experiments carried out on a 4-sector mass spectrometer demonstrate that isotopically labeled, li... SJB, †,‡ Detlef Schröder,†...
design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense, including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding/phase separat...
Pattern recognition in the nucleation kinetics of non-equilibrium self-assembly Main Complex chemical reaction networks are involved in all key processes of life. Of these processes, information processing sits at an important nexus between a cell and its surrounding environment. Signalling pathways proce...
4]. Since the parameter for shrinkage, \(\varvec{\beta }\), is inherently related to the curing process, the explicit (linear) dependence is established in the free energy definition instead of introducing phase depending coefficients. In this manner, we have (25) such that we reach from...