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The connection between fundamental interactions acting in molecules in a fluid and macroscopically measured properties, such as the viscosity between colloidal particles coated with polymers, is studied here. The role that hydrodynamic and…
We study equilibrium properties of polymer films and droplets on a solid substrate employing particle-based simulation techniques (Molecular Dynamics) and a continuum description. Parameter-passing techniques are explored that facilitate a…
The accurate modelling of structural dynamics is crucial across numerous engineering applications, such as Structural Health Monitoring (SHM), seismic analysis, and vibration control. Often, these models originate from physics-based…
Application of computation in many fields are growing fast in last two decades. Increasing on computation performance helps researchers to understand natural phenomena in many fields of science and technology including in life sciences.…
Using a coarse molecular-dynamics (CMD) approach with an appropriate choice of coarse variable (order parameter), we map the underlying effective free-energy landscape for the melting of a crystalline solid. Implementation of this approach…
To understand the non-equilibrium relaxation dynamics of a liquid droplet on a switchable substrate the interplay of different length- and time-scales needs to be understood. We present a method to map the microscopic information, resulting…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
The behavior of the average velocity, its deviation and average squared velocity are characterized using three techniques for a 1-D dissipative impact system. The system -- a particle, or an ensemble of non interacting particles, moving in…
The recent explosion of machine learning (ML) and artificial intelligence (AI) shows great potential in the breakthrough of metal additive manufacturing (AM) process modeling. However, the success of conventional machine learning tools in…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
We perform Discrete Element Method (DEM) simulations of granular particles (polystyrene spheres) vibrated inside a cubic container. The study investigates the evolution of the packing fraction with and without rotational friction at…
We present a data-driven framework for learning hydrodynamic equations from particle-based simulations of active matter. Our method leverages coarse-graining in both space and time to bridge microscopic particle dynamics with macroscopic…
We have investigated the dynamics of liquid water confined in mesostructured porous silica (MCM-41) and periodic mesoporous organosilicas (PMOs) by incoherent quasielastic neutron scattering experiments. The effect of tuning the…
A physics-informed neural network (PINN), which has been recently proposed by Raissi et al [J. Comp. Phys. 378, pp. 686-707 (2019)], is applied to the partial differential equation (PDE) of liquid film flows. The PDE considered is the time…
A three-dimensional simulation model is proposed here to study the erosive wear of structure caused by solid particles, which accounts for the accumulation of surface deformation and degradation during the erosion process. Although there…
We have studied the dynamics of spreading of viscous non-volatile fluids on surfaces by MC simulations of SOS models. We have concentrated on the complete wetting regime, with surface diffusion barriers neglected for simplicity. First, we…
The contact angle of a fluid droplet on an heterogeneous surface is analysed using the statistical dynamics of the spreading contact line. The statistical properties of the final droplet radius and contact angle are obtained through…
The partial coalescence of a droplet onto a planar liquid/liquid interface is investigated experimentally by tuning the viscosities of both liquids. The problem mainly depends on four dimensionless parameters: the Bond number (gravity vs.…
Spin relaxation and decoherence is at the heart of spintronics and spin-based quantum information science. Currently, theoretical approaches that can accurately predict spin relaxation of general solids including necessary scattering…
Two-phase flow phenomena underpin critical technologies such as hydrogen fuel cells, spray cooling, and combustion, where droplet dynamics govern performance and efficiency. Conventional optical diagnostics, including shadowgraphy and…