Related papers: Force Matching and Iterative Boltzmann Inversion C…
Recently, a class of solvable interaction round the face lattice models (IRF) were constructed for an arbitrary rational conformal field theory (RCFT) and an arbitrary field in it. The Boltzmann weights of the lattice models are related in…
Cosmological hydrodynamic simulations can accurately predict the properties of the intergalactic medium (IGM), but only under the condition of retaining high spatial resolution necessary to resolve density fluctuations in the IGM. This…
Coarse-grained (CG) models facilitate an efficient exploration of complex systems by reducing the unnecessary degrees of freedom of the fine-grained (FG) system while recapitulating major structural correlations. Unlike structural…
The properties of $\mathrm{MoS_2}$ can be tuned or optimized through doping. In particular, Ni doping has been shown to improve the performance of $\mathrm{MoS_2}$ for various applications, including catalysis and tribology. To enable…
We propose a novel method for refining force-field parameters of protein systems. In this method, the agreement of the secondary-structure stability and instability between the protein conformations obtained by experiments and those…
Coarse-grained (CG) models are simplified representations of soft matter systems that are commonly employed to overcome size and time limitations in computational studies. Many approaches have been developed to construct and parametrise…
Force matching is an established technique to generate effective potentials for molecular dynamics simulations from first-principles data. This method has been implemented in the open source code potfit. Here, we present a review of the…
Simulations are carried out based on the dynamical mean-field theory (DMFT) in order to investigate the properties of correlated thin films for various values of the chemical potential, temperature, interaction strength, and applied…
The paper focuses on numerical simulation of the phase-field (PF) equations for modeling martensitic transformations in shape memory alloys (SMAs), their complex microstructures and thermo-mechanical behavior. The PF model is based on the…
Considering molecular dynamic simulations as a stochastic method, we investigate the possibility of time coarse graining the simulations. Similarly to Boltzmann inversion method in spatial coarse graining, which begins with a free energy…
Fluorescence Molecular Tomography (FMT) is a widely used non-invasive optical imaging technology in biomedical research. It usually faces significant accuracy challenges in depth reconstruction, and conventional iterative methods struggle…
We present a systematic coarse-graining (CG) strategy for many particle molecular systems based on cluster expansion techniques. We construct a hierarchy of coarse-grained Hamiltonians with interaction potentials consisting of two, three…
Morphologies of adsorbed molecular films are of interest in a wide range of applications. To study the epitaxial growth of these systems in computer simulations requires access to long time and length scales and one typically resorts to…
We develop coarse-grained force fields for poly (vinyl alcohol) and poly (acrylic acid) oligomers. In both cases, one monomer is mapped onto a coarse-grained bead. The new force fields are designed to match structural properties such as…
A novel numerical approach to analyze the mechanical behavior within composite materials including the inelastic regime up to final failure is presented. Therefore, a second-gradient theory is combined with phase-field methods to fracture.…
The aim of this work is the description of the chain formation phenomena observed in colloidal suspensions of superparamagnetic nanoparticles under high magnetic fields. We propose a new methodology based on an on-the-fly Coarse-Grain (CG)…
Intrusions into granular media are common in natural and engineered settings (e.g. during animal locomotion and planetary landings). While intrusion of complex shapes in dry non-cohesive granular materials is well studied, less is known…
The development of coarse-grained (CG) molecular models typically requires a time-consuming iterative tuning of parameters in order to have the approximated CG models behaving correctly and consistently with, e.g., available…
A new cohesive phase-field (CPF) interface fracture model is proposed on the basis of the Euler-Lagrange equation of the phase-field theory and the interface fracture energy check w.r.t. that of the cohesive zone model. It employs an…
Developing physics-based models for molecular simulation requires fitting many unknown parameters to diverse experimental datasets. Traditionally, this process is piecemeal and difficult to reproduce, leading to a fragmented landscape of…