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Recent developments in lipid membrane models for simulations are reviewed. To reduce computational costs, various coarse-grained molecular models have been proposed. Among them, implicit solvent (solvent-free) molecular models are…
Experimental evidences have shown that graphene oxide (GO) can be impermeable to liquids, vapors and gases, while it allows a fast permeation of water molecules. The understanding of filtration mechanisms came mostly from studies dedicated…
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…
Using molecular dynamic simulations we study a waterlike model confined between two fixed hydrophobic plates. The system is tested for density, diffusion and structural anomalous behavior and compared with the bulk results. Within the range…
An analytical model of mechanical stress in a polymer electrolyte membrane (PEM) of a hydrogen/air fuel cell with porous Water Transfer Plates (WTP) is developed in this work. The model considers a mechanical stress in the membrane is a…
Fluid flow through layered materials with different wetting behavior is observed in a wide range of applications in biological, environmental and technical systems. Therefore, it is necessary to understand the occuring transport mechanisms…
The assumption of a spatially uniform helium distribution in the intracluster medium can lead to biases in the estimates of key cluster parameters if composition gradients are present. The helium concentration profile in galaxy clusters is…
The ability of semipermeable membranes to selectively impede the transport of undesirable solutes is key to many applications. Yet, obtaining a systematic understanding of how membrane structure affects selectivity remains elusive due to…
The non-equilibrium structural and dynamical properties of flexible polymers confined in a square microchannel and exposed to a Poiseuille flow are investigated by mesoscale simulations. The chain length and the flow strength are…
In this study, capillary-driven flow of different pure liquids and diluted bitumen samples were studied using microfluidic channel (width of 30 um and depth of 9 um). Capillary filling kinetics of liquids as a function of time were…
The extent of phase separation and water percolation in sulfonated membranes are the key to their performance in fuel cells. Toward this, the effect of hydration on the morphology and transport characteristics of sulfonated poly(ether ether…
We study the permeability and selectivity (`permselectivity') of model membranes made of polydisperse polymer networks for molecular penetrant transport, using coarse-grained, implicit-solvent computer simulations. The permeability…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the…
The transport of deformable objects including polymer particles, vesicles and cells, has been a subject of interest for several decades where the majority of experimental and theoretical studies have been focused on circular tubes. Due to…
Thermal properties of molybdenum disulfide (MoS$_2$) have recently attracted attention related to fundamentals of heat propagation in strongly anisotropic materials, and in the context of potential applications to optoelectronics and…
Water molecules confined between biological membranes exhibit a distinctive non-Gaussian displacement distribution, far different from bulk water. Here, we introduce a new transport equation for water molecules in the intermembrane space,…
We present a technique for extracting Raman intensities from ab initio molecular dynamics (MD) simulations at high temperature. The method is applied to the highly anharmonic case of dense hydrogen up to 500 K for pressures ranging from 180…
We use a theoretical model to explore how fluid dynamics, in particular, the pressure gradient and wall shear stress in a channel, affect the deposition of particles flowing in a microfluidic network. Experiments on transport of colloidal…
Although density functional theory provides reliable predictions for the static properties of simple fluids under confinement, a theory of comparative accuracy for the transport coefficients has yet to emerge. Nonetheless, there is evidence…