相关论文: On the applicability of density dependent effectiv…
In recent years, molecular dynamics (MD) simulations have emerged as a pivotal tool for understanding the structure, dynamics, and phase behavior in charged soft matter systems. To explore phenomena across greater length and time scales in…
We demonstrate how an iterative method for potential inversion from distribution functions developed for simple liquid systems can be generalized to polymer systems. It uses the differences in the potentials of mean force between the…
In an attempt to extend the range of model jamming transitions, we simulate systems of athermal particles which attract when slightly overlapping. Following from recent work on purely repulsive systems, dynamics are neglected and relaxation…
A defocusing imaging technique has been used as a diagnostic to identify binary agglomerates (dimers) in complex plasmas. Quasi-two-dimensional plasma crystal consisting of monodisperse spheres and binary agglomerates has been created where…
Based on large-scale Monte Carlo simulations on lattice the energy probability distribution functions are investigated for a large set of primary sequences in distinct models of copolymers at low temperatures below transitions to compacted…
We have studied the conformational and scaling behaviors of a flexible dendrimer immersed in athermal or good solvents. A self-consistent field theory combined with a pre-averaged excluded volume potential representing the two-body…
Coarse-graining has become an area of tremendous importance within many different research fields. For molecular simulation, coarse-graining bears the promise of finding simplified models such that long-time simulations of large-scale…
Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical challenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to…
The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…
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 consider a ternary mixture of hard colloidal spheres, ideal polymer spheres, and rigid vanishingly thin needles, which model stretched polymers or colloidal rods. For this model we develop a geometry-based density functional theory,…
We focus on finding a coarse grained description able to reproduce the thermodynamic behavior of a molecular system by using mesoparticles representing several molecules. Interactions between mesoparticles are modelled by an interparticle…
The early planetesimal growth proceeds through a sequence of sticking collisions of dust agglomerates. Very uncertain is still the relative velocity regime in which growth rather than destruction can take place. The outcome of a collision…
In the present study we are performing simulation of simple model of two patch colloidal particles undergoing irreversible diffusion limited cluster aggregation using patchy Brownian cluster dynamics. In addition to the irreversible…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
We investigate and provide optimal sets of reaction coordinates for mixed pairs of molecules displaying polar, uniaxial, or spherical symmetry in two and three dimensions. These coordinates are non-redundant, i.e., they implicitly involve…
A fermion ground state energy functional is set up in terms of particle density, relative pair density, and kinetic energy tensor density. It satisfies a minimum principle if constrained by a complete set of compatibility conditions. A…
We investigate, within a local density functional theory formalism, the interactions between like-charged polyions immersed in a confined electrolyte. We obtain a simple condition for a repulsive effective pair potential, that can be…
Density-dependent diffusion is a widespread phenomenon in nature. We have examined the density-dependent diffusion behavior of some biological processes such as tumor growth and invasion [23]. Here, we extend our previous work by developing…
The formalism based on Correlated Basis Functions (CBF) and the cluster-expansion technique has been recently employed to derive an effective interaction from a realistic nuclear Hamiltonian. One of the main objectives of the work described…