Recently, a two-step biodiesel production process which uses short-chain alcohols at supercritical conditions has been proposed. In addition, literature reports suggest that the COSMO-SAC thermodynamic model is a suitable alternative for the prediction of VLE for supercritical methanol/methyl esters mixtures. Thus, in this work a simulation study of the two-step supercritical method for the pro...

On 15 September 1849, the Scottish judge and author Henry Cockburn wrote the following in his journal: ‘This day, which was pleased to fair, was given to Pluscarden, nine miles off, and reached by a coach filled inside and out, and two saddle horses. We loitered about the ruin for some hours, and had a turf refection, and a good deal of calotyping, conducted by my friend Cosmo Innes, the Sherif...

Solvation is of fundamental importance to biomolecular systems. Implicit solvent models, particularly those based on the Poisson-Boltzmann equation for electrostatic analysis, are established approaches for solvation analysis. However, ad hoc solvent-solute interfaces are commonly used in the implicit solvent theory. Recently, we have introduced differential geometry based solvation models whic...

Molecular dynamics simulations are used to study solvation and solvation dynamics of a classic charge in a series of ethers of increasing molecular weights, CH3~CH2OCH2!nH with n51, 2, and 4. Equilibrium structures of the solvated species, ion mobility, linear response solvation functions, and nonequilibrium solvation are studied and compared with the corresponding results for a simple ~Stockma...

A preferential entailment is defined by a binary relation, or “preference relation”. This relation can be either among interpretations or among sets of interpretations. The relation can be also among “states” which are “copies of interpretations”, or “copies of sets of interpretations”. This provides four kinds of preferential entailments. The paper deals mainly with propositional logic, howeve...

The division of thermodynamic solvation free energies of electrolytes into contributions from individual ionic constituents is conventionally accomplished by using the single-ion solvation free energy of one reference ion, conventionally the proton, to set the single-ion scales. Thus, the determination of the free energy of solvation of the proton in various solvents is a fundamental issue of c...

Water dynamics in the solvation shell of solutes plays a very important role in the interaction of biomolecules and in chemical reaction dynamics. However, a selective spectroscopic study of the solvation shell is difficult because of the interference of the solute dynamics. Here we report on the observation of heavily slowed down water dynamics in the solvation shell of different solutes by me...

Articles you may be interested in Polarization effects on the solvation dynamics of coumarin C153 in ionic liquids: Components and their cross-correlations Polar solvation dynamics of coumarin 153 by ultrafast time-resolved fluorescence Solvation dynamics in protein environments: Comparison of fluorescence upconversion measurements of coumarin 153 in monomeric hemeproteins with molecular dynami...

Thermochemical cycles that involve pKa, gas-phase acidities, aqueous solvation free energies of neutral species, and gas-phase clustering free energies have been used with the cluster pair approximation to determine the absolute aqueous solvation free energy of the proton. The best value obtained in this work is in good agreement with the value reported by Tissandier et al. (Tissandier, M. D.; ...

We develop a linear response theory of solvation of ionic and dipolar solutes in anisotropic, axially symmetric polar solvents. The theory is applied to solvation in polar nematic liquid crystals. The formal theory constructs the solvation response function from projections of the solvent dipolar susceptibility on rotational invariants. These projections are obtained from Monte Carlo simulation...