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We explore the derivation of interatomic exchange interactions in ferromagnets within density-functional theory (DFT) and the mapping of DFT results onto a spin Hamiltonian. We delve into the problem of systems comprising atoms with strong…
We report the effect of conformational dynamics on the fluctuations of electric fields in the active site of the enzyme Ketosteroid Isomerase (KSI). While KSI is considered rigid with little conformational variation to support different…
Electrostatic correlations between ions dissolved in water are known to impact their transport properties in numerous ways, from conductivity to ion selectivity. The effects of these correlations on the solvent itself remain, however, much…
The dipole moment is a crucial molecular property linked to a molecular system's bond polarity and overall electronic structure. To that end, the electronic dipole moment, which results from the electron density of a system, is often used…
We consider continuum dielectric models as minimal models to understand the effect of a surrounding globular protein and solvent on the quantum dynamics of electronic excitations in a biological chromophore. We derive expressions for the…
We present a continuum level analytical model of a droplet of active contractile fluid consisting of filaments and motors. We calculate the steady state flows that result from a splayed polarisation of the filaments. We account for the…
We study a friction controlled slide of a body excited by random motions of the foundation it is placed on. Specifically, we are interested in quantities such as displacement, traveled distance, and energy loss due to friction. Assuming…
The effects of dipolar interactions and molecular flexibility on the structure and phase behavior of bent-core molecular fluids are studied using Monte Carlo computer simulations. Some calculations of flexoelectric coefficients are also…
Dislocation nucleation is essential to our understanding of plastic deformation, ductility and mechanical strength of crystalline materials. Molecular dynamics simulation has played an important role in uncovering the fundamental mechanisms…
Fluctuation in fluorescence emission of immobilized single molecule is typically ascribed to the chromophore's intrinsic structural conformations and the influence of local environmental factors. Despite extensive research over several…
This paper deals with the mathematical modelling of large strain electro-viscoelastic deformations in electro-active polymers. Energy dissipation is assumed to occur due to mechanical viscoelasticity of the polymer as well as due to…
We present an exact field-theoretic formulation for a fluctuating, generally asymmetric, salt density in the presence of a charged plate. The non-linear Poisson-Boltzmann equation is obtained as the saddle-point of our field theory action.…
In this experiment a steady state current is maintained through a liquid crystal thin film. When the applied voltage is increased through a threshold, a phase transition is observed into a convective state characterized by the chaotic…
We revisit the statistical mechanics of charge fluctuations in capacitors. In constant-potential classical molecular simulations, the atomic charge of electrode atoms are treated as additional degrees of freedom which evolve in time so as…
We study the dynamics of hydration water/protein association in folded proteins, using lysozyme and myoglobin as examples. Extensive molecular dynamics simulations are performed to identify underlying mechanisms of the dynamical transition…
The velocity relaxation of an impulsively forced spherical particle in a fluid confined by two parallel plane walls is studied using a direct numerical simulation approach. During the relaxation process, the momentum of the particle is…
We show that the correlated stochastic fluctuation of the friction coefficient can give rise to long-range directional motion of a particle undergoing Brownian random walk in a constant periodic energy potential landscape. The occurrence of…
Parametrically excited standing waves are observed on a cylindrical fluid filament. These are the cylindrical analog of Faraday instability in a flat surface or spherical droplet. Using the Floquet technique, linear stability analysis has…
Based on the fluctuation-electromagnetic theory, we have calculated the retarded force of attraction, frictional moment and heating rate of a neutral particle rotating near a polarizable surface. The particle and surface are characterized…
At high dissipation levels, vortex motion in a superconducting film has been observed to become unstable at a certain critical vortex velocity v*. At substrate temperatures substantially below Tc, the observed behavior can be accounted for…