The phase-field-crystal model for liquid crystals is solved numerically in two spatial dimensions. This model is formulated with three position-dependent order parameters, namely the reduced translational density, the local nematic order parameter, and the mean local direction of the orientations. The equilibrium free-energy functional involves local powers of the order parameters up to fourth ...

The design and development of processes involving supercritical fluids depend on how easy the phase equilibrium can be accurately modelled and predicted. In the work described herein, the supercritical fluid-solid equilibrium has been considered. Modelling the fluid-solid equilibrium is associated with a number of drawbacks, even when it is possible to obtain the experimental solubility data fo...

For hypotheses of the type H0 : θ = θ0 vs H1 : θ 6= θ0 we demonstrate the equivalence of a Bayesian hypothesis test using a Bayes factor and the corresponding classical test, for a large class of models, which are detailed in the paper. In particular, we show that the role of the prior and critical region for the Bayes factor test is only to specify the type I error. This is their only role sin...

The present work is concerned with the development of a new algorithm for determination of the equilibrium composition of gaseous detonations. The elements balance equations, and the second law of thermodynamics (i.e., the minimization of the Gibbs free energy of products), are used to determine the equilibrium composition of the detonation products. To minimize the Gibbs free energy with tradi...

The "Equilibrium Model" has provided new tools for describing and investigating enzyme thermal adaptation. It has been shown that the effect of temperature on enzyme activity is not only governed by deltaG(double dagger)(cat) and deltaG(double dagger)(inact) but also by two new intrinsic parameters, deltaH(eq) and T(eq), which describe the enthalpy and midpoint, respectively, of a reversible eq...

thermodynamic restrictions and simultaneous effects of operational conditions on the homogeneous rhodium-catalyzed carbonylation of methanol are studied in this line of research. it is shown that the general nrtl-virial model can be appropriated to study thermodynamics of the carbonylation. it is obtained that the reaction is kinetically and thermodynamically reasonable at temperatures above 42...

Question: Do non-equilibrium (cycles or chaos) population dynamics change evolutionary behaviour when compared with equilibrium dynamics? Mathematical methods: The theory of adaptive dynamics is applied to a discrete ecological model with an explicit trade-off between reproduction and survival. Simulation techniques are compared with the theoretical findings. Key assumptions: Mutations in life-...

by proposing a predictive method with no adjustable parameter and by using infinite dilution activity coefficients of components in binary mixtures obtained from unifac model, the binary interaction parameters (k12) in van der waals mixing rule (vdwmr) and orbey-sandler mixing rule (osmr) have been evaluated. the predicted binary interaction parameters are used in peng-robinson-stryjek-vera equ...