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The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…
Specific molecular interactions underlie unexpected and useful phenomena in nanofluidic systems, but require descriptions that go beyond traditional macroscopic hydrodynamics. In this letter, we demonstrate how equilibrium molecular…
The emergence of new nanoporous materials, based e.g. on 2D materials, offers new avenues for water filtration and energy. There is accordingly a need to investigate the molecular mechanisms at the root of the advanced performances of these…
CO2/CH4 separation using ionic liquids (ILs) encapsulated metal-organic frameworks (MOFs), especially ZIF-8, has shown promise as a new technique for separating CO2 from CH4. However, the mechanisms behind the high CO2/CH4 selectivity of…
MOF/polymer composites have been widely investigated in the past decade for gas separation applications. However, the impact of MOF nanoparticle morphology and size in gas separation have not yet been systematically studied by computer…
The charge exchange between the interstellar medium (ISM) and the solar wind plasma is crucial for determining the structures of the heliosphere. Since both the neutral-ion and neutral-neutral collision mean free paths are either comparable…
In Micro-electro-mechanical Systems (MEMS) based pressure sensors and acoustic devices, deflection of a membrane is utilized for pressure or sound measurements. Due to advantages of capacitive pressure sensor over piezoresistive pressure…
We present extensive molecular dynamics (MD) simulations investigating numerous candidate crystal structures for hydrogen in conditions around the present experimental frontier (400GPa). Spontaneous phase transitions in the simulations…
Ever since modeling has become a mature part of proton exchange membrane fuel cell (PEMFC) research and development, it has been plagued by significant uncertainty lying in the detailed knowledge of material properties required.…
The layers of graphene oxide (GO) are found to be good for permeation of water but not for helium (Science 2012 335 (6067): 442-444) suggesting that the GO layers are dynamic in the formation of permeation route depending on the environment…
In this paper we carry out numerical analysis for a family of simplified gas transport models with hydrate formation and dissociation in subsurface, in equilibrium and non-equilibrium conditions. These models are adequate for simulation of…
Membranes act as selective barriers and play an important role in processes such as cellular compartmentalization and industrial-scale chemical and gas purification. The ideal membrane should be as thin as possible to maximize flux,…
In the preceding paper (cond-mat/0405252), we have conjectured that the main transport properties of a dilute gas of inelastic hard spheres (IHS) can be satisfactorily captured by an equivalent gas of elastic hard spheres (EHS), provided…
This paper proposes a novel imperfect spherical transmitter (TX) model, namely the membrane fusion (MF)-based TX, that adopts MF between a vesicle and the TX membrane to release molecules encapsulated within the vesicle. For the MF-based…
Soft particles such as microgels and core-shell particles can undergo significant and anisotropic deformations when adsorbed to a liquid interface. This, in turn, leads to a complex phase behavior upon compression. Here we develop a…
Differential shrinkage in particulate quasi-brittle materials causes microcracking which reduces durability in these materials by increasing their mass transport properties. A hydro-mechanical three-dimensional periodic network approach was…
The study of vesicles in suspension is important to understand the complicated dynamics exhibited by cells in vivo and in vitro. We developed a computer simulation based on the boundary-integral method to model the three dimensional…
Molecular dynamics computer simulations are used to investigate a silica melt confined between walls at equilibrium and in a steady-state Poisseuille flow. The walls consist of point particles forming a rigid face-centered cubic lattice and…
Understanding how gas mixtures diffuse and distribute within porous frameworks is central to designing advanced separation and storage materials. Here, we investigate the transport and spatial distribution of binary gas mixtures in a porous…
All living cells transport molecules and ions across membranes, often against concentration gradients. This active transport requires continual energy expenditure and is clearly a nonequilibrium process for which standard equilibrium…