The effects of solvent on molecular processes such as excited state relaxation and photochemical reaction often occurs in a nonequilibrium regime. Dynamic processes such as these can be simulated using excited statemolecular dynamics. In this work, we describe methods of simulating nonequilibrium solvent effects in excited statemolecular dynamics using linear-response time-dependent density fun...

A new phenomenological model is developed to describe the sorption of surfactants on solids in non-aqueous media. This is based on the use of interaction parameters (delta) among solid, solute and solvent to assess the degree of the various interactions and computing an effective interaction parameter for the entire system represented by delta eff = abs{A|delta solid - delta solvent| + B|delta ...

the increasing production and use of fossil fuels increase the probability of soil source contamination by oil and petroleum products, and pose a hazard to life. there are over 43,000 chemical contaminated sites in canada and usa, with 2,200 of them classified as high risk. in the us, over $10 billion are spent annually on the cleanup of contaminated sites. the primary objective of this study w...

Neutron diffraction with isotopic substitution has been used to characterize the bulk liquid structure of the technologically relevant electrolyte solution, 1 M tetrapropylammonium bromide (TPA Br) in acetonitrile (acn), and of pure deuterated acetonitrile. Empirical potential structure refinement modeling procedures have been used to extract detailed structural information about solvent-solven...

Extraction of acetic acid from an aqueous solution was carried out in a laboratory scale sonicator using ethyl acetate as a solvent. The results were compared with and without the effect of sonication. A significant separation of acetic acid was found as a result of sonication. The effect of mixing time, feed composition, and solvent to feed ratio was investigated. The effect of time required f...

Chemometric tools were used to generate the modelling of solvent effects on the N-alkylation of an isocyanuric acid salt. The method proceeded from a central composite design applied on the Carlson solvent classification using principal components analysis. The selectivity of the reaction was studied from the production of different substituted isocyanuric derivatives. Response graphs were obta...

A twin inhibition is observed for the esterification reaction between ethanol and isovaleric acid using immobilized lipase from Rhizomucor miehei in hexane and in mixed solvent system. The observed bi-substrate inhibition pattern follows a Ping-Pong Bi-Bi mechanism with dead-end inhibition of enzyme by both the substrates. An increase in Km value for alcohol in mixed solvent (0.645 M) than in h...

The influence of solvent on the temperature sensitivity of the electrode potential of thermally-chargeable supercapacitors (TCSs) is investigated. For large electrodes, the output voltage is positively correlated with the dielectric constant of solvent. When nanoporous carbon electrodes are used, different characteristics of system performance are observed, suggesting that possible size effects...

Temperature-based replica-exchange molecular dynamics (REMD), in which multiple simultaneous simulations, or replicas, are run at a range of temperatures, has become increasingly popular for exploring the energy landscape of biomolecular systems. The practical application of REMD toward systems of biomedical interest is often limited by the rapidly increasing number of replicas needed to model ...

Tetra-N-Butyl Ammonium Hydroxide was used as a catalyst for one-pot, three component condensation reactions consisting of aromatic aldehydes, malononitrile and barbituric acid in ethanol:water solvent system at 60oC. Current method has major advantages like mild reaction conditions with simple operation, high yields, by using a less toxic and lower costlier catalyst.In conclusion, we have explo...