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Understanding the structure and dynamics of large molecules in solution has been a long-standing problem in chemical physics as it defines the very basics of interactions at different length and time scales. The many-body character of the hydrodynamic interactions between the large molecules, i.e. their correlated motion as a result of solvent-mediated fast momentum transport, poses a serious challenge for the development of an analytic theory. The present work focuses on three specific application areas, viz. (a) the behavior of C60 fullerenes in aqueous solution, (b) the structure of polymers at different interfaces, and (c) overcharging and charge reversals for a colloidal macromolecule in a spherical double layer environment.
The first application involves a hybrid simulation method involving RTIL-solvent system, where the solvent is modeled via LB with fluctuating stress tensor and a MD simulation for the RTIL molecules. The proposed method is found to be quite successful in predicting the density, viscosity, and ionic conductivity values that agree well with the experimental results. The second area entails the amalgamation of Monte Carlo simulation and density functional theory for polymers. This method is able to reproduce quite accurately the structural features of polymer molecules with complex architectures in various symmetries.1 The third application involves combining the integral equation theory of uniform fluids to that of density functional theory of nonuniform fluids, generating a self-consistent density-functional approach, that is based on the concept of the universality of the free energy density functional. 2 This has shown recent success in predicting the electrode-electrolyte interface beyond the primitive model for fully asymmetric electrolytes. All the three application areas based the recent developments will be discussed alongwith a number of representative results.
References:
1 C.N. Patra, J. Chem. Phys. 141, 184702 (2014)).
2 C.N. Patra, J. Mol. Liq. 270, 151 (2018)
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