Related papers: A New Approach For Learning Coarse-Grained Potenti…
The most popular and universally predictive protein simulation models employ all-atom molecular dynamics (MD), but they come at extreme computational cost. The development of a universal, computationally efficient coarse-grained (CG) model…
A mesoscopic or coarse-grained approach is presented to study thermo-capillary induced flows. An order parameter representation of a two-phase binary fluid is used in which the interfacial region separating the phases naturally occupies a…
Soft particles at fluid interfaces play an important role in many aspects of our daily life, such as the food industry, paints and coatings, and medical applications. Analytical methods are not capable of describing the emergent effects of…
Colloidal dispersions are prized as model systems to understand basic properties of materials, and are central to a wide range of industries from cosmetics to foods to agrichemicals. Among the key developments in using colloids to address…
We introduce a Gaussian approximation potential (GAP) for atomistic simulations of liquid and amorphous elemental carbon. Based on a machine-learning representation of the density-functional theory (DFT) potential-energy surface, such…
Simulating particle dynamics with high fidelity is crucial for solving real-world interaction and control tasks involving liquids in design, graphics, and robotics. Recently, data-driven approaches, particularly those based on graph neural…
Clay minerals are ubiquitous in nature, and the manner in which they interact with their surroundings has important industrial and environmental implications. Consequently, a molecular-level understanding of the adsorption of molecules on…
In this paper we formulate a nonlocal density functional theory of inhomogeneous water. We model a water molecule as a couple of oppositely charged sites. The negatively charged sites interact with each other through the Lennard-Jones…
Simulations with an explicit description of intermolecular forces using electronic structure methods are still not feasible for many systems of interest. As a result, empirical methods such as force fields (FF) have become an established…
We directly measured the interactions between a hydrophobic solid and a hydrophobic liquid separated by water using force spectroscopy, where colloidal probes were coated with graphene oxide (GO) to interact with immobilized heptane…
The majority of available numerical algorithms for interfacial two-phase flows either treat both fluid phases as incompressible (constant density) or treat both phases as compressible (variable density). This presents a limitation for the…
Phase field crystals (PFC) are a tool for simulating materials at the atomic level. They combine the small length-scale resolution of molecular dynamics (MD) with the ability to simulate dynamics on mesoscopic time scales. We show how PFC…
We experimentally study the viscous fingering instability in a fluid-fluid phase separated colloid-polymer mixture by means of laser scanning confocal microscopy and microfluidics. We focus on three aspects of the instability. (i) The…
The recent advent of advanced microfabrication capabilities of microfluidic devices has driven attention towards the behavior of particles in inertial flows within microchannels for applications related to the separation and concentration…
When the theoretical values of the interfacial tension -resulting from the homogeneous distribution of ionic surfactant molecules amongst the interface of emulsion drops- are plotted against the total surfactant concentration, they produce…
This paper presents a novel generative model to synthesize fluid simulations from a set of reduced parameters. A convolutional neural network is trained on a collection of discrete, parameterizable fluid simulation velocity fields. Due to…
We present a mesoscale kinetic model for multicomponent flows, augmented with a short range forcing term, aimed at describing the combined effect of surface tension and near-contact interactions operating at the fluid interface level. Such…
The calculation of caloric properties such as heat capacity, Joule-Thomson coefficients and the speed of sound by classical force-field-based molecular simulation methodology has received scant attention in the literature, particularly for…
In this work, a coarse-grained (CG) model of carbon nanotube (CNT) reinforced polymer matrix composites is developed. A distinguishing feature of the CG model is the ability to capture interactions between polymer chains and nanotubes. The…
Modern microelectronic devices are composed of interfaces between a large number of materials, many of which are in amorphous or polycrystalline phases. Modeling such non-crystalline materials using first-principles methods such as density…