相关论文: Membrane separation study for methane-hydrogen gas…
We use a one dimensional symmetric exclusion model to study pressure and osmosis driven flows through molecular-sized channels, such as biological membrane channels and zeolite pores. Analytic expressions are found for the steady-state flow…
Hydrogen transport in the anode of a proton-exchange membrane fuel cell (PEMFC) has been studied with a modulation technique relating the hydrogen flow-rate $(\tilde{Q}_{H2})$ and the faradaic current $(\tilde{I})$, called…
Fluid, heat and species transport and oxygen reduction in the cathode of a PEM fuel cell are simulated using multi relaxation lattice Boltzmann method. Heat generation due to oxygen reduction and its effects on transport and reaction are…
Knowledge of the underlying mechanisms of multiphase flow dynamics in porous media is crucial for optimizing subsurface engineering applications like geological carbon sequestration. However, studying the micro-mechanisms of multiphase…
(Abridged) In the first paper of this series, we presented hydrodynamical simulations with radiative cooling of jet models with parameters representative of the symbiotic system MWC 560. These were jet simulations of a pulsed, initially…
Transport of liquid mixtures through porous membranes is central to processes such as desalination, chemical separations and energy harvesting, with ultrathin membranes made from novel 2D nanomaterials showing exceptional promise. Here we…
Improving the synthetic methanol production efficiency is essential for adopting carbon-neutral methanol technologies. In the present computational fluid dynamics (CFD) study, we investigate synthetic methanol (CH$_3$OH) production in a…
Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4P-Ew water models and the…
Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational…
Unraveling the relation between the chemical structure of small drug-like compounds and their rate of passive permeation across lipid membranes is of fundamental importance for pharmaceutical applications. The elucidation of a comprehensive…
Gas transport across cell membrane is a very important process in biochemistry which is essential for many crucial tasks, including cell respiration pH regulation in the cell. In the late 1990's, the suggestion that gasses are transported…
We present computer simulations of a simple bead-spring model for polymer melts with intramolecular barriers. By systematically tuning the strength of the barriers, we investigate their role on the glass transition. Dynamic observables are…
A molecular dynamics (MD) simulation is used to quantitatively analyze the induced membrane potential for an applied external field varied between 0.4 V/nm to 2.0 V/nm. The change in the electrostatic potential in the DPPC is directly…
Networks of interconnected resistors, springs and beams, or pores are standard models of studying scalar and vector transport processes in heterogeneous materials and media, such as fluid flow in porous media, and conduction, deformations,…
Soft pair potentials predict a reentrant liquid phase for high concentrations, a behavior not observed experimentally. Here, very soft microgels confined at an oil-water interface are used as a model system of particles interacting via a…
The formation and decomposition of methane hydrates, particularly in porous media such as subsea sediments, have attracted significant research interest due to their implications for energy production, storage, and safety in deep-sea…
Proton transport property is studied by modelling the intermolecular pair correlation functions of the proton ion with the electrode and the electrolyte of a polymer electrolyte fuel cell (PEMFC) by using Materials-Studio and then applying…
Membrane pores are implicated in several critical functions, including cell fusion and the transport of signaling molecules for intercellular communication. However, these structural features are often difficult to probe directly. Droplet…
We present computer simulations of liquid and solid phases of condensed methane at pressures below 25 GPa, between 150 and 300 K, where no appreciable molecular dissociation occurs. We used molecular dynamics (MD) and metadynamics…
Fluids with competing short range attraction and long range repulsive interactions between the particles can exhibit a variety of microphase separated structures. We develop a lattice-gas (generalised Ising) model and analyse the phase…