Related papers: Unified non-equilibrium simulation methodology for…
We study a novel alternative approach for the computation of transport coefficients at mesoscales. While standard nonequilibrium molecular dynamics (NEMD) approaches fix the forcing and measure the average induced flux in the system driven…
We investigate the dynamics of water confined in soft ionic nano-assemblies, an issue critical for a general understanding of the multi-scale structure-function interplay in advanced materials. We focus in particular on hydrated…
Molecular dynamics simulations play an important role in studying heat transport in complex materials. The lattice thermal conductivity can be computed either using the Green-Kubo formula in equilibrium MD (EMD) simulations or using…
Colloids dispersed in nematic liquid crystals form topological composites in which colloid-associated defects mediate interactions while adhering to fundamental topological constraints. Better realising the promise of such materials…
We design a finite element method (FEM) for a membrane model of liquid crystal polymer networks (LCNs). This model consists of a minimization problem of a non-convex stretching energy. We discuss properties of this energy functional such as…
Atomistic simulations of heat transport in complex materials are costly and hard to converge. This has led to the development of several noise-reduction techniques applicable to equilibrium molecular-dynamics (MD) simulations. We analyze…
We present a three-dimensional (3D) common-refinement method for non-matching meshes between discrete non-overlapping subdomains of incompressible fluid and nonlinear hyperelastic structure. To begin, we first investigate the accuracy of…
Deformable elastic bodies in viscous and viscoelastic media constitute a large portion of synthetic and biological complex fluids. We present a parallelized 3D-simulation methodology which fully resolves the momentum balance in the solid…
Asymmetric behaviors of capacitance and charging dynamics in the cathode and anode are general for nanoporous supercapacitors. Understanding this behavior is essential for the optimal design of supercapacitors. Herein, we perform…
Recently, single crystalline carbon nitride 2D material with a C3N stoichiometry has been synthesized. In this investigation, we explored the mechanical response and thermal transport along pristine, free-standing and single-layer C3N. To…
The high cost of high-resolution computational fluid/flame dynamics (CFD) has hindered its application in combustion related design, research and optimization. In this study, we propose a new framework for turbulent combustion simulation…
In a multiscale modeling approach, we present computer simulation results for a rectifying bipolar nanopore on two modeling levels. In an all-atom model, we use explicit water to simulate ion transport directly with the molecular dynamics…
This study presents two models to optimize pressure management in water distribution networks. The first model forecasts pressure at distribution points and compares predictions with actual data to detect anomalies such as leaks and…
Thermophoresis is an effective method to drive the motion of nanoparticles in fluids. The transport of nanoparticles in polymer networks has significant fundamental and applied importance in biology and medicine, and can be described as…
The elastic properties of materials derive from their electronic and atomic nature. However, simulating bulk materials fully at these scales is not feasible, so that typically homogenized continuum descriptions are used instead. A seamless…
A tutorial introduction to the technique of Molecular Dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the relation to other simulation methods is…
Integration of 2D materials in nanoelectromechanical systems (NEMS) marries the robustness of silicon-based materials with exceptional electrical controllability in 2D materials, drastically enhancing system performance which now is the key…
This work introduces a novel application for predicting the macroscopic intrinsic permeability tensor in deformable porous media, using a limited set of micro-CT images of real microgeometries. The primary goal is to develop an efficient,…
Nanometer thin single-walled carbon nanotube (CNT) films collected from the aerosol chemical deposition reactors have gathered attention for their promising applications. Densification of these pristine films provides an important way to…
Single-cell sequencing is revolutionizing biology by enabling detailed investigations of cell-state transitions. Many biological processes unfold along continuous trajectories, yet it remains challenging to extract smooth, low-dimensional…