Decarboxylation of mandelylthiamin in aqueous solution is analyzed by means of quantum mechanics/molecular mechanics simulations including solvent effects. The free energy profile for the decarboxylation reaction was traced, assuming equilibrium solvation, while reaction trajectories allowed us to incorporate nonequilibrium effects due to the solvent degrees of freedom as well as to evaluate th...

Cellular aggregates may be considered as collections of membrane enclosed units with a pressure difference between the internal and external liquid phases. Cells are kept together by membrane adhesion and/or confined space compression. Pattern formation and, in particular, intercellular spacing have important roles in controlling solvent diffusion within such aggregates. A physical approach is ...

1. Introduction Nuclear proton relaxation has been recently used for the measurements of pore size distribution (1, 2) and permeability (3) in various fully or partially saturated inorganic porous media. These studies generally implies that the proton relaxation inside a pore is an average of bulk and surface contributions; this latter being dependent of the surface to volume ratio. As a conseq...

Abstract A discrete-forcing immersed boundary method with permeable membranes is developed to investigate the effect of lubrication on permeations solute and solvent through membrane. The permeation models are incorporated into discretisation at fluid cells including membrane, discretised equations for pressure Poisson equation convection–diffusion represented discontinuities validity proposed ...

The Brownian motion of colloidal particles embedded in solutions of hydrogen-bonded supramolecular polymers has been studied using dynamic light scattering. At short times, the motion of the probe particles is diffusive with a diffusion coefficient equal to that in pure solvent. At intermediate time scales the particles are slowed down as a result of trapping in elastic cages formed by the poly...

Solvent extraction/evaporation, solvent diffusion/evaporation or any modification in the basic principle of the emulsification technique produces the drug loaded sustained release micro or nanoparticles of desired properties. For understanding the basic principles of these techniques, it is essential for the development of desired objectives. Emulsification is the only step where we can disrupt...

We have measured the fluorescence decay of I-hydroxypyrene-1,3,6-trisulfonate due to proton transfer to solvent in water-methanol mixtures. The data agree quantitatively with the reversible, diffusion-influenced proton-transfer mechanism in all solutions. No significant deviations from a short-time exponential decay or a long-time power law decay were found that could support a recently suggest...

2014 Experimental measurements are reported of the deswelling process in presence of an external applied pressure of polyacrylamide gels at theta conditions. Analysis of the profile of the concentration gradient enables the swelling pressure as a function of concentration to be deduced as well as the collective diffusion coefficient D. To obtain an explicit expression for D, the polymer-solvent...

We have investigated the solvation shell dynamics of Na and Cl ion pairs in water DMSO mixtures of three compositions with xDMSO (mole fraction of DMSO) = 0.21, 0.35 and 0.48. Dynamical ion pair trajectories in these compositions are studied to analyze the diffusional behaviour of the solvent molecules in the primary and secondary solvation shells as well as the bulk solvent. As expected, the d...

Solvent plays an important role in the relative motion of nanoscopic bodies, and the study of such phenomena can help elucidate the mechanism of hydrophobic assembly, as well as the influence of solvent-mediated effects on in vivo motion in crowded cellular environments. Here we study important aspects of this problem within the framework of Brownian dynamics. We compute the free energy surface...