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The so-called 'raspberry' model refers to the hybrid lattice-Boltzmann and Langevin molecular dynamics scheme for simulating the dynamics of suspensions of colloidal particles, originally developed by [V. Lobaskin and B. D\"unweg, New J.…
We introduce GlassMLP, a machine learning framework using physics-inspired structural input to predict the long-time dynamics in deeply supercooled liquids. We apply this deep neural network to atomistic models in 2D and 3D. Its performance…
In network glass including chalcogenides, the network topology of microscopic structures can be tuned by changing the chemical compositions. As the composition is varied, an intermediate phase (IP) singularly different from the adjacent…
Inspired by dense contractile tissues, where cells are subject to periodic deformation, we formulate and study a generic hydrodynamic theory of pulsating active liquids. Combining mechanical and phenomenological arguments, we postulate that…
We examine the behavior of the diffusion coefficient of the ST2 model of water over a broad region of the phase diagram via molecular dynamics simulations. The ST2 model has an accessible liquid-liquid transition between low-density and…
We investigate a one-dimensional model that shows several properties of water. The model combines the long-range attraction of the van der Waals model with the nearest-neighbor interaction potential by Ben-Naim, which is a step potential…
Despite great efforts over the past 50 years, the simulation of water still presents significant challenges and open questions. At room temperature and pressure, the collective molecular interactions and dynamics of water molecules may form…
The availability of property data is one of the major bottlenecks in the development of chemical processes, often requiring time-consuming and expensive experiments or limiting the design space to a small number of known molecules. This…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
Molecular Dynamics (MD) simulations are a powerful tool for studying matter at the atomic scale. However, to simulate solids, an initial atomic structure is crucial for the successful execution of MD simulations, but can be difficult to…
We analyse the connections between structure and dynamics in two model glass-formers, using the mutual information between an initial configuration and the ensuing dynamics to compare the predictive value of different structural…
The two-phase thermodynamic (2PT) model {[}J. Chem. Phys., \textbf{119}, 11792 (2003){]} provides a promising paradigm to efficiently determine the ionic entropies of liquids from molecular dynamics (MD). In this model, the vibrational…
In this work, we study the nature of transitions between inherent structures of a two-dimensional model supercooled liquid. We demonstrate that these transitions occur predominately along a small number of directions on the energy…
The main goal of this work is to accurately reproduce the structural properties of attractive systems modelled by hard-sphere plus square-well (HS+SW) interaction potential. Based on the optimized random phase approximation (ORPA), the…
We present new analytic continuation results for the dynamic structure factor $S(\mathbf{q},\omega)$ of the uniform electron liquid based on quasi-exact \emph{ab initio} path integral Monte Carlo (PIMC) data for the imaginary-time…
The objective of this work is to investigate the coupling of fluid dynamics, heat transfer and mass transfer during the impact and evaporation of droplets on a heated solid substrate. A laser-based thermoreflectance method is used to…
The advent and proliferation of social media have led to the development of mathematical models describing the evolution of beliefs/opinions in an ecosystem composed of socially interacting users. The goal is to gain insights into…
Waste production, carbon dioxide atmospheric accumulation, and dependence on finite natural resources are expressions of the unsustainability of the current industrial networks that supply fuels, energy, and manufacturing products. In…
We develop a transferable machine learning model which predicts structural relaxation from amorphous supercooled liquid structures. The trained networks are able to predict dynamic heterogeneity across a broad range of temperatures and time…
Transport of liquefied natural gas (LNG) by ship occurs globally on a massive scale. The large temperature difference between LNG and water means LNG will boil violently if spilled onto water. This may cause a physical explosion known as…