Related papers: Diffusion of a hydrocarbon mixture in a one-dimens…
Single-file diffusion of propane and toluene molecules inside a narrow, effectively one-dimensional zeolite pore was experimentally studied by Czaplewski {\sl et al.} Using a stochastic lattice gas approach, we obtain an analytical…
When two binary solutions are separated by a permeable barrier, the individual species typically diffuse and mix, dissipating their chemical potential gradients. However, we use model lattice simulations to show that single-file…
The CO2 emissions from major industries cause serious global environment problems and their mitigation is urgently needed. The use of zeolite membranes is a very efficient way in order to capture CO2 from some flue gases. The dominant…
Dynamic Monte Carlo simulations for the open coarse-grained model of MFI type zeolite were used to study the dynamics of adsorption and diffusion of n-butane in silicalite-1. We demonstrated the influence of the confinement of the structure…
Reducing carbon dioxide emissions has become a must in society, being crucial to find alternatives to supply the energy demand. Adsorption-based cooling and heating technologies are receiving attention for thermal energy storage…
The diffusion of particles trapped in long narrow channels occurs predominantly in one dimension. Here, molecular dynamics simulation is used to study the inertial dynamics of two-dimensional hard disks, confined to long, narrow,…
We study the transport properties of a system of active particles moving at constant speed in an heterogeneous two-dimensional space. The spatial heterogeneity is modeled by a random distribution of obstacles, which the active particles…
We have investigated the effect of molecular shape and charge asymmetry on the translation dynamics of confined hydrocarbon molecules having different shapes but similar kinetic diameters, inside ZSM-5 pores using molecular dynamics…
Porous materials are widely used for applications in gas storage and separation. The diffusive properties of a variety of gases in porous media can be modeled using molecular dynamics simulations that can be computationally demanding…
The intra-crystalline diffusion of normal alkanes in LTL and ZSM-12 zeolite was experimentally studied via gravimetric measurements performed at different temperatures. A periodic dependence of the diffusion coefficient on the number of…
Understanding transport subject to molecular-scale confinement is key to advancing nanofluidics, yet classical hydrodynamic laws often fail at these scales. Here, we study a model system: transport of toluene as a solvent and small…
Accurate modeling of diffusive transport of nanoparticles across nanopores is a particularly challenging problem. The reason is that for such narrow pores the large surface-to-volume ratio amplifies the relevance of the nanoscopic details…
Diffusion is often accompanied by a reaction or sorption which can induce temperature inhomogeneities. Monte Carlo simulations of Lennard-Jones atoms in zeolite NaCaA are reported with a hot zone presumed to be created by a reaction. Our…
The adsorption and diffusion of hydrogen atoms on Cu(001) are studied using first-principles calculations. By taking into account the contribution of zero-point energy (ZPE), the originally identical barriers are shown to be different for H…
Demixing of binary fluids subjected to slow temperature ramps shows repeated waves of nucleation which arise as a consequence of the competition between generation of supersaturation by the temperature ramp and relaxation of supersaturation…
Studies of the transport of wet water vapour are relevant for various areas of human activity, including the construction and production of building materials, mining, agriculture, environmental safety of technological processes, scientific…
In this article we investigate through molecular dynamics simulations the diffusion behavior of the TIP4P/2005 water when confined in pristine and deformed carbon nanotubes (armchair and zigzag). To analyze different diffusive mechanisms,…
Diffusion of normal alkanes in one-dimensional zeolites is theoretically studied on the basis of the stochastic equation formalism. The calculated diffusion coefficient accounts for the vibrations of the diffusing molecule and zeolite…
The current conceptual model of mineral dissolution in porous media is comprised of three dissolution patterns (wormhole, compact, and uniform) - or regimes - that develop depending on the relative dominance of flow, diffusion, and reaction…
Single-molecule fluorescence imaging of adsorption onto initially-bare surfaces shows that polymer chains need not localize immediately after arrival. In a system optimized to present limited adsorption sites (quartz surface to which…