Atomistic simulations are used to characterize the molecular dynamics (MD) of alkyl chains with different functionalizations in different water/acetonitrile mixtures (80/20 and 50/50). Starting from fully equilibrated solvent systems (flat density profile for both components), microheterogeneous structuring of the solvent in the chromatographic system is found for both mixtures. Depending on th...

Platy particles of NaNbO 3 were successfully prepared by a solvothermal reaction using methanol/ethanol mixed solvent, in contrast to the formation cubic from methanol alone.

Understanding protein adsorption onto solid surfaces is of critical importance in the field of bioengineering, especially for applications such as medical implants, diagnostic biosensors, drug delivery systems, and tissue engineering. This study proposed the use of molecular dynamics simulations with potential of mean force (PMF) calculations to identify and characterize the mechanisms of adsor...

The study investigates the potential in solvent triggered chemical recycling and how power of effect is influenced by monomer structure. Catalyst selectivity utilized to demonstrate mixed polymer waste.

The motions of solvent molecules during a chemical transformation often dictate both the dynamics and the outcome of solution-phase reactions. However, a microscopic picture of solvation dynamics is often obscured by the concerted motions of numerous solvent molecules that make up a condensed-phase environment. In this study, we use mixed quantum/classical molecular dynamics simulations to furn...

in this research, we have studied the structural propenies of water. methanol and ethanol surrounding snidewalledcarbon nanotube (swcnt) and mixed of them either and we have investigated the solvent effects onthe relative energies and dipole moment values by ming molecular dynamics simulation. we used differentforce field it, deterrnaned energy and other type of geometrical parameters, on the p...

We present a theory for the phase behaviour of mixtures of charge-stabilised colloidal spheres plus interacting polymer chains in good and theta -solvents within the framework of free-volume theory. We use simple but accurate combination rules for the depletion thickness around a colloidal particle and for the osmotic pressure up to the semi-dilute concentration regime. Hence, we obtain express...