Related papers: Unified non-equilibrium simulation methodology for…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
Carbon quantum dots (CQDs) are a promising material for electronic applications due to their easy fabrication and interesting semiconductor properties. Further, CQDs exhibit quantum confinement and charging effects, which may lead not only…
The simulation of fluid flow in real, multiscale porous media remains challenging due to the complexity of nanoscale phenomena and the difficulty of developing upscaling methodologies. In this study, we introduce a multiscale filtration…
In the present paper we give a brief summary of some recent theoretical advances in the treatment of inhomogeneous fluids and methods which have applications in the study of dynamical properties of liquids in situations of extreme…
Self-assembly of sub-micron particles suspended in a water film is investigated numerically. The liquid medium is allowed to evaporate leaving only the sub-micron particles. A coupled CFD-DEM approach is used for the simulation of…
We describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be applied to condensed phase systems by approximating the quasi-centroid potential of mean force as a sum of inter- and intra-molecular corrections to the…
Kernel conditional mean embeddings (CMEs) offer a powerful framework for representing conditional distribution, but they often face scalability and expressiveness challenges. In this work, we propose a new method that effectively combines…
We present a thermodynamically consistent phase-field model for simulating fluid transport across semi-permeable membranes, with a particular focus on osmotic pressure effects. The model extends the classical Navier-Stokes-Cahn-Hilliard…
Coarse-grained, mesoscale simulations are invaluable for studying soft condensed matter because of their ability to model systems in which a background solvent plays a significant role but is not the primary interest. Such methods generally…
Recent breakthroughs in Deep Neural Networks (DNNs) have fueled a tremendously growing demand for bringing DNN-powered intelligence into mobile platforms. While the potential of deploying DNNs on resource-constrained platforms has been…
This work presents a novel framework governing the development of an efficient, accurate, and transferable coarse-grained (CG) model of a polyether material. The proposed framework combines the two fundamentally different classical…
Glassy dynamics in a confluent monolayer is indispensable in morphogenesis, wound healing, bronchial asthma, and many others; a detailed theoretical framework for such a system is, therefore, important. Vertex model (VM) simulations have…
The low efficiency of commercially-used reverse osmosis (RO) membranes has been the main obstacle in seawater desalination application. Here, we report the auspicious performance, through molecular dynamics simulations, of a seawater…
The application of a temperature gradient to an extended system generates an electromotive force that induces an electric current in conductors and a macroscopic polarization in insulators. The ratio of the electromotive force to the…
Equilibrium molecular dynamics simulations are used to investigate the effect of phase transitions on the transport properties of highly-confined water between parallel graphene sheets. An abrupt reduction by several orders of magnitude in…
Understanding the long-term transport of hydrogen isotopes in plasma-facing materials, such as tungsten, is critical for the steady-state operation of magnetic confinement fusion reactors. However, dynamically updating the transition…
We propose a finite element method for simulating one-dimensional solid models moving and experiencing large deformations while immersed in generalized Newtonian fluids. The method is oriented towards applications involving microscopic…
The efficient optimization of actuated soft structures, particularly under complex nonlinear forces, remains a critical challenge in advancing robotics. Simulations of nonlinear structures, such as soft-bodied robots modeled using the…
The rectification of electro-osmotic flows is important in micro/nano fluidics applications such as micro-pumps and energy conversion devices. Here, we propose a simple electro-osmotic diode in which colloidal particles are contained…
In the study of non-adiabatic chemical processes such as photocatalysis and photosynthesis, non-adiabatic molecular dynamics (NAMD) is an indispensable theoretical tool, which requires precise potential energy surfaces (PESs) of ground and…