Related papers: Beyond uniform screening: electrostatic heterogene…
The associative interaction, such as hydrogen bonding, can bring about versatile functionalities to polymer systems, which has been investigated by tremendous researches, but the fundamental understanding on association process is still…
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…
Particulate composites underpin many solid-state chemical and electrochemical systems, where microstructural features such as multiphase boundaries and inter-particle connections strongly influence system performance. Advances in X-ray…
Structure-based coarse graining of molecular systems offers a systematic route to reproduce the many-body potential of mean force. Unfortunately, common strategies are inherently limited by the molecular mechanics force field employed.…
The electrophoretic behaviour of flexible polyelectrolyte chains ranging from single monomers up to long fragments of hundred repeat units is studied by a mesoscopic simulation approach. Abstracting from the atomistic details of the…
The phase behavior of charge-stabilized colloidal suspensions is modeled by a combination of response theory for electrostatic interparticle interactions and variational theory for free energies. Integrating out degrees of freedom of the…
Electronic nearsightedness is one of the fundamental principles governing the behavior of condensed matter and supporting its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of…
Variational quantum algorithms (VQAs) are increasingly being applied in simulations of strongly-bound (covalently bonded) systems using full molecular orbital basis representations. The application of quantum computers to the weakly-bound…
Understanding structure-property relationships in complex materials requires integrating complementary measurements across multiple length scales. Here we propose an interpretable "multimodal" machine learning framework that unifies…
The primary objective of this work is to develop coarse-graining schemes for stochastic many-body microscopic models and quantify their effectiveness in terms of a priori and a posteriori error analysis. In this paper we focus on stochastic…
The thermodynamic entropy of coarse-grained (CG) models stands as one of the most important properties for quantifying the missing information during the CG process and for establishing transferable (or extendible) CG interactions. However,…
In the field of classical discrete systems, specifically substitutional alloys, this study introduces a stochastic thermodynamic approach to address nonlinearity within a canonical ensemble. This approach establishes a nonlinear…
We study the effect of dielectric inhomogeneities on the interaction between two planparallel charged surfaces with oppositely charged mobile charges in between. The dielectric constant between the surfaces is assumed to be different from…
As is well known in electrolyte theory, electrostatic fields are attenuated by the presence of mobile charges in the solution. This seems to limit the possibility of an electrostatic repulsion model of biological interactions such as cell…
When a highly charged globular macromolecule, such as a dendritic polyelectrolyte or charged nanogel, is immersed into a physiological electrolyte solution, monovalent and divalent counterions from the solution bind to the macromolecule in…
A heterogeneous medium of constituents with vastly different mechanical properties, whose inhomogeneities are in close proximity to each other, is considered. The gradient of the solution to the corresponding problem exhibits singular…
Two main approaches in particle-based simulations for modeling a charged surface are using explicit, discrete charges and continuum, uniform charges. It is well-known that these two approaches could lead to substantially distinct ionic…
Soft matter materials, such as polymers, membranes, proteins, are often electrically charged. This makes them water soluble, which is of great importance in technological application and a prerequisite for biological function. We discuss a…
This study uses a coarse-grained Monte Carlo algorithm to model and simulate the coadsorption of a binary mixture of counterionic colloids in Gibbs monolayers. These monolayers form at a idealized air-water interface, with one non-soluble…
A continuum electromechanical model is proposed to describe the membrane curvature induced by electrostatic interactions in a solvated protein-membrane system. The model couples the macroscopic strain energy of membrane and the…