Related papers: Rotational Memory Function of SPC/E water
We have studied the effective response of composites of spherical particles with a dielectric profile which varies along the radius of the particles. We developed a differential effective dipole theory to compute the dipole moment of…
In Phys. Rev. Lett. 91 167206 (2003), Sun et al. study memory effects in an interacting nanoparticle system with specific temperature and field protocols. The authors claim that the observed memory effects originate from spin-glass dynamics…
We report the results of calculation of diffusion coefficients for Lennard-Jones liquids, based on the idea of time-scale invariance of relaxation processes in liquids. The results were compared with the molecular dynamics data for…
In this article, we report a critical assessment of dielectric function calculations in electron gas through the comparison of different modelling methods. This work is motivated by the fact that the dielectric function is a key quantity in…
To understand the performance of popular density-functional theory (DFT) exchange-correlation (xc) functionals in simulations of liquid water, water monomers and dimers were extracted from a PBE simulation of liquid water and examined with…
We discuss a unified flow theory which in a single system of hyperbolic partial differential equations (PDEs) can describe the two main branches of continuum mechanics, fluid dynamics, and solid dynamics. The fundamental difference from the…
We measured the polarization memory of excitonic and biexcitonic optical transitions from single quantum dots at either positive, negative or neutral charge states. Positive, negative and no circular or linear polarization memory was…
Diffusion barriers for a cluster of three water molecules on Pd(111) have been estimated from ab-initio Density Functional Theory. A model for the diffusion of the trimer based in rotations yields a simple explanation of why the cluster can…
We explored the composition dependence of a rather comprehensive set of properties of liquid water-ethanol mixtures by using the isobaric-isothermal molecular dynamics computer simulations. The united atom non-polarizable model from the…
We report computer simulation results on the cluster formation of dipolar colloidal particles driven by a rotating external field in a quasi-two-dimensional setup. We focus on the interplay between permanent dipolar and hydrodynamic…
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…
F\"orster resonance energy transfer (FRET) is a quantum mechanical phenomenon involving the non-radiative transfer of energy between coupled electric dipoles. Due to the strong dependence of FRET on the distance between the dipoles, it is…
We present extensive molecular dynamics simulations of a liquid of symmetric dumbbells, for constant packing fraction, as a function of temperature and molecular elongation. For large elongations, translational and rotational degrees of…
Dipole moments are a simple, global measure of the accuracy of the electron density of a polar molecule. Dipole moments also affect the interactions of a molecule with other molecules as well as electric fields. To directly assess the…
Although one-dimensional systems that exhibit translational symmetry are generally believed to exhibit anomalous heat transport, previous work has shown that the model of coupled rotators on a one-dimensional lattice constitute a possible…
In this work, the uncertainties in the dielectric constants of polar liquids, computed using molecular dynamics (MD) simulations, are compared for two different calculations schemes. Expressions of the uncertainty are derived for the…
We report a Monte Carlo simulation of deposition of magnetic particles on a one-dimensional substrate. Incoming particles interact with those that are already part of the deposit via a dipole-dipole potential. The strength of the dipolar…
The dynamics of viscoelastic fluids are governed by a memory function, essential yet challenging to compute, especially when diffusion faces boundary restrictions. We propose a computational method that captures memory effects by analyzing…
We present a Fortran program to compute the distribution of dipole moments of free particles for use in analyzing molecular beams experiments that measure moments by deflection in an inhomogeneous field. The theory is the same for magnetic…
Effects of dipole-dipole interactions on the magnetic relaxation have been investigated for three Fe-C nanoparticle samples with volume concentrations of 0.06, 5 and 17 vol%. While both the 5 and 17 vol% samples exhibit collective behavior…