Related papers: Coarse-Grained Molecular Simulation of Extracellul…
Extracellular vesicles (EVs) have drawn rapidly increasing attention as the next-generation diagnostic biomarkers and therapeutic agents. However, the heterogeneous nature of EVs necessitates advanced methods for profiling EVs at the…
Continuum simulations become an important tool to uncover the mysteries in nanofluidic experiments. However, fluid flow in simulation models is usually unconsidered. Here, systematical simulations are conducted to provide a quantitative…
We develop coarse-grained particle approaches for studying the elastic mechanics of vesicles with heterogeneous membranes having phase-separated domains. We perform simulations both of passive shape fluctuations and of active systems where…
Electron hydrodynamics arises when momentum-relaxing scattering processes are slow compared to momentum-conserving ones. While the microscopic details necessary to satisfy this condition are material-specific, experimentally accessible…
Molecular dynamics (MD) simulation is essential for various scientific domains but computationally expensive. Learning-based force fields have made significant progress in accelerating ab-initio MD simulation but are not fast enough for…
Throughout our history, we, humans, have sought to better control and understand our environment. To this end, we have extended our natural senses with a host of sensors-tools that enable us to detect both the very large, such as the…
Viscosity is a fundamental property of liquid lubricants, yet it is challenging to determine accurately, especially at high pressures. Although equilibrium molecular dynamics (EMD) simulations are a promising alternative to…
Electron transport within nanostructures can be important to varied engineering applications, such as thermoelectrics and nanoelectronics. In theoretical studies, electron Monte Carlo simulations are widely used as an alternative approach…
We study the dynamics of membrane vesicle motor transport into dendritic spines, which are bulbous intracellular compartments in neurons that play a key role in transmitting signals between neurons. We consider the stochastic analog of the…
Viscophoresis refers to the transport of suspended nanoparticles driven by a steep viscosity gradient. This work investigates this new transport effect using a random walk simulation. By modelling position-dependent Brownian motion,…
A general 3D flow-and-transport model in porous media is derived using an axiomatic continuum-mechanics approach and implemented with the finite element method to simulate microbial enhanced oil recovery (MEOR) at core scale under…
Confinement strongly influences electrochemical systems, where structural control has enabled advances in nanofluidics, sensing, and energy storage. In electric double-layer capacitors (EDLCs), or supercapacitors, energy density is governed…
While evaporating solvent is a widely used technique to assemble nano-sized objects into desired superstructures, there has been limited work on how the assembled structures are affected by the physical aspects of the process. We present…
Biomembranes, which are mainly composed of neutral and charged lipids, exhibit a large variety of functional structures and dynamics. Here, we report a coarse-grained molecular dynamics (MD) simulation of the phase separation and…
The aim of this paper is to propose a new numerical model to simulate 2D vesicles interacting with a newtonian fluid. The inextensible membrane is modeled by a chain of circular rigid particles which are maintained in cohesion by using two…
The dynamics of the transported powder determines the functionality and safety of pneumatic conveying systems. The relation between the carrier gas flow, induced by the flown-through geometry, and the powder flow pattern is not clear yet…
A mesoscopic coarse-grain model for computationally-efficient simulations of biomembranes is presented. It combines molecular dynamics simulations for the lipids, modeled as elastic chains of beads, with multiparticle collision dynamics for…
Electrokinetic transport behavior in nanochannels is different to that in larger sized channels. Specifically, molecular dynamics (MD) simulations in nanochannels have demonstrated two little understood phenomena which are not observed in…
Recent years have seen a surge of interest in nanopores because such structures show a strong potential for characterizing nanoparticles, proteins, DNA, and even single molecules. These systems have been extensively studied in experiment as…
Mechanosensitive ion nanochannels regulate transport by undergoing conformational changes within nanopores. However, achieving precise control over these conformational states remains a major challenge for both artificial soft or solid…