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To accurately study chemical reactions in the condensed phase or within enzymes, both a quantum-mechanical description and sufficient configurational sampling is required to reach converged estimates. Here, quantum mechanics/molecular…
Discrete particle simulations have become the standard in science and industrial applications exploring the properties of particulate systems. Most of such simulations rely on the concept of interacting spherical particles to describe the…
-Molecular simulations allow the study of properties and interactions of molecular systems. This article presents an improved version of the Adaptive Resolution Scheme that links two systems having atomistic (also called fine-grained) and…
Neural network-based molecular dynamics (NNMD) simulations incorporating long-range electrostatic interactions have significantly extended the applicability to heterogeneous and ionic systems, enabling effective modeling critical physical…
A new computational method is presented to resolve hydrodynamic interactions acting on solid particles immersed in incompressible host fluids. In this method, boundaries between solid particles and host fluids are replaced with a continuous…
The interaction of multiple fluids through a heterogeneous pore space leads to complex pore-scale flow dynamics, such as intermittent pathway flow. The non-local nature of these dynamics, and the size of the 4D datasets acquired to capture…
Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sodium, using ab initio molecular dynamics (MD) simulations…
We propose a multiscale computational method for thin-layer flows of complex fluids, termed the synchronized molecular dynamics (SMD) method, which directly couples local molecular dynamics (MD) simulations with a macroscopic lubrication…
Liquid droplets sliding along solid surfaces are a frequently observed phenomenon in nature, e.g., raindrops on a leaf, and in everyday situations, e.g., drops of water in a drinking glass. To model this situation, we use a phase field…
We propose an efficient simulation algorithm based on the dissipative particle dynamics (DPD) method for studying electrohydrodynamic phenomena in electrolyte fluids. The fluid flow is mimicked with DPD particles while the evolution of the…
Data-driven dimensionality reduction methods such as proper orthogonal decomposition (POD) and dynamic mode decomposition (DMD) have proven to be useful for exploring complex phenomena within fluid dynamics and beyond. A well-known…
We consider a liquid drop placed on a smooth homogeneous solid substrate as it spreads from rest to its eventual equilibrium state. The problem is studied numerically in the framework of a model where the contact angle formed by the drop's…
We present a set of second-order, time-reversible algorithms for the isothermal (NVT) molecular-dynamics (MD) simulation of systems with mixed hard-core/continuous potentials. The methods are generated by combining real-time Nose'…
Biological cells utilize membranes and liquid-like droplets, known as biomolecular condensates, to structure their interior. The interaction of droplets and membranes, despite being involved in several key biological processes, is so far…
We report a molecularly-augmented continuum-based computational model of dynamic wetting and apply it to the displacement of an externally-driven liquid plug between two partially-wetted parallel plates. The results closely follow those…
In part 1, we proposed a model of dynamics of wetting for slow movements near a contact line formed at the interface of two immiscible fluids and a solid when viscous dissipation remains bounded. The contact line is not a material line and…
The dynamic behavior of a partially wetting polymer droplet driven over a nanostructured interface is studied using molecular dynamics simulations. We consider the bead-spring model to represent a polymeric liquid that partially wets a…
The accurate mathematical modeling of droplet impact dynamics on micro-structured surfaces is fundamental to understanding and predicting complex fluid behaviors relevant to a wide range of engineering and scientific applications. In…
By solving the Young Laplace equation of capillary hydrostatics one can accurately determine equilibrium shapes of droplets on relatively smooth solid surfaces. The solution, however of the Young Laplace equation becomes tricky when a…
Equilibration dynamics of hot oxygen atoms following O2 dissociation on Pd(100) and Pd(111) surfaces are investigated by molecular dynamics simulations based on a scalable neural network potential enabling first-principles description of O2…