Related papers: Phase behaviour of coarse-grained fluids
The Lennard-Jones potential is perhaps one of the most widely-used models for the interaction of uncharged particles, such as noble gas solids. The phase diagram of the classical LJ solid is known to exhibit transitions between hcp and fcc…
We explore the Quantum Chromodynamics (QCD) phase diagram's complexities, including quark deconfinement transitions, liquid-gas phase changes, and critical points, using the chiral mean-field (CMF) model that is able to capture all these…
Accurate, yet computationally efficient energy functions are essential for state-of-the art molecular dynamics (MD) studies of condensed phase systems. Here, a generic workflow based on a combination of machine learning-based and empirical…
In experimental systems, colloidal particles are virtually always at least somewhat polydisperse, which can have profound effects on their ability to crystallize. Unfortunately, accurately predicting the effects of polydispersity on phase…
This work presents a novel framework governing the development of an efficient, accurate, and transferable coarse-grained (CG) model of a polyether material. The proposed framework combines the two fundamentally different classical…
Despite the ubiquitousness and technological and scientific importance of granular matter, our understanding is still very poor compared to molecular fluids and solids. Until today, there is no unified description, which indeed seems…
Chromonic liquid crystals (CLCs) are lyotropic materials which are attracting growing interest for their adaptability to living systems. A considerable body of works has been devoted to exploring their properties and applications. In this…
Energy functions for pure and heterogenous systems are one of the backbones for molecular simulation of condensed phase systems. With the advent of machine learned potential energy surfaces (ML-PESs) a new era has started. Statistical…
We trace with unprecedented numerical accuracy the phase diagram of the Gaussian-core model, a classical system of point particles interacting via a Gaussian-shaped, purely repulsive potential. This model, which provides a reliable…
Understanding how interparticle interactions govern phase behavior is central to controlling self-organization in multicomponent soft-matter systems. In particular, the role of cross-interactions between unlike components remains…
Data-based discovery of effective, coarse-grained (CG) models of high-dimensional dynamical systems presents a unique challenge in computational physics and particularly in the context of multiscale problems. The present paper offers a…
We derive a mode-coupling theory for the slow dynamics of fluids confined in disordered porous media represented by spherical particles randomly placed in space. Its equations display the usual nonlinear structure met in this theoretical…
The dynamics of glass formation in monatomic and binary liquids are studied numerically using a microscopic field theory for the evolution of the time-averaged atomic number density. A stochastic framework combining phase field crystal free…
Given the ubiquity of depletion effects in biological and other soft matter systems, it is desirable to have coarse-grained Molecular Dynamics simulation approaches appropriate for the study of complex systems. This paper examines the use…
In this paper we demonstrate the feasibility and utility of an augmented version of the Gibbs ensemble Monte Carlo method for computing the phase behavior of systems with strong, extremely short-ranged attractions. For generic potential…
Micrometre sized colloidal particles can be viewed as large atoms with tailorable size, shape and interactions. These building blocks can assemble into extremely rich structures and phases, in which the thermal motions of particles can be…
Confinement can have a considerable effect on the behavior of particle systems, and is therefore an effective way to discover new phenomena. A notable example is a system of identical bosons at low temperature under an external field…
A microscopic vision is presented of a Dual Model of Liquids from a solid picture. Among the novelties of this model is that it provides quantitative expressions of various extensive thermophysical properties. The introduction of the…
Amorphous calcium carbonate (ACC) is an important precursor for biomineralisation in marine organisms. Among the key outstanding problems regarding ACC are how best to understand its structure and how to rationalise its metastability as an…
Recent theories predict phase separation among orientationally disordered active particles whose propulsion speed decreases rapidly enough with density. Coarse-grained models of this process show time-reversal symmetry (detailed balance) to…