Related papers: How to derive and parameterize effective potential…
In this paper we consider in detail the connection between the problem of a polymer in a random medium and that of a quantum particle in a random potential. We are interested in a system of finite volume where the polymer is known to be…
We investigate Monte Carlo simulation strategies for determining the effective ("depletion") potential between a pair of hard spheres immersed in a dense sea of much smaller hard spheres. Two routes to the depletion potential are…
A soft ellipsoid model for Gaussian polymer chains is studied, following an idea proposed by Murat and Kremer [J. Chem. Phys. 108, 4340 (1998)]. In this model chain molecules are mapped onto ellipsoids with certain shapes, and to each shape…
The advances in materials and biological sciences have necessitated the use of molecular simulations to study polymers. The Markov chain Monte Carlo simulations enable the sampling of relevant microstates of polymeric systems by traversing…
Discrete particle simulation, a combined approach of computational fluid dynamics and discrete methods such as DEM (Discrete Element Method), DSMC (Direct Simulation Monte Carlo), SPH (Smoothed Particle Hydrodynamics), PIC…
We present a novel simulation technique derived from Brownian cluster dynamics used so far to study the isotropic colloidal aggregation. It now implements the classical Kern-Frenkel potential to describe patchy interactions between…
We numerically study a simple fluid composed of particles having a hard-core repulsion, complemented by two short-ranged attractive (sticky) spots at the particle poles, which provides a simple model for equilibrium polymerization of linear…
We present a method to search low energy configurations of polar molecules in the complex potential energy surfaces associated with dense fluids. The search is done in the configurational space of the translational and rotational degrees of…
One emerging approach for the fabrication of complex architectures on the nanoscale is to utilize particles customized to intrinsically self-assemble into a desired structure. Inverse methods of statistical mechanics have proven…
We report a straightforward, model-free approach for measuring pair potentials from particle-coordinate data, based on enforcing consistency between the pair distribution function measured separately by the distance-histogram and…
We solve the site-site Ornstein-Zernike equation using the Percus-Yevick closure for binary hard-sphere mixture. We calculate an excess chemical potential for the mixture's diameter ratios of 0.3, 0.5, 0.6 and 0.9, and at packing fraction…
Using a density functional based interface displacement model we determine the effective interaction potential between two spherical particles which are immersed in a homogeneous fluid such as the vapor phase of a one-component substance or…
We demonstrate that Widom's particle insertion technique provides a convenient and efficient method to determine the effective pair interaction between complex, composite soft-matter particles in the zero-density limit. By means of three…
Microfluidic channels are integral to biomedical technology and process engineering, offering versatility in handling fluids with complex properties, often a combination of viscous and elastic attributes. Despite significant advancements in…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…
Complex colloidal fluids, such as emulsions stabilized by complex shaped particles, play an important role in many industrial applications. However, understanding their physics requires a study at sufficiently large length scales while…
An effective pair potential for systems of uniformly charged lamellar colloids in the presence of an electrolytic solution of microscopic co- and counterions is derived. The charge distribution on the discs is expressed as a collection of…
The growing interest in the dynamical properties of colloidal suspensions, both in equilibrium and under an external drive such as shear or pressure flow, requires the development of accurate methods to correctly include hydrodynamic…
The direct-coupling analysis is a powerful method for protein contact prediction, and enables us to extract "direct" correlations between distant sites that are latent in "indirect" correlations observed in a protein multiple-sequence…
In this work, we explore the dynamics of active entangled chains using molecular dynamics simulations of a modified Kremer-Grest model. The active chains are diluted in a mesh of very long passive linear chains, to avoid constraint release…