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We introduce and demonstrate the coarse-graining of static and dynamical properties of host-guest systems constituted by methane in two different microporous materials. The reference systems are mapped to occupancy-based pore-scale lattice models. Each coarse-grained model is equipped with an appropriate coarse-grained potential and a local dynamical operator, which represents the probability of inter-pore molecular jumps between different cages. Both the coarse-grained thermodynamics and dynamics are defined based on small-scale atomistic simulations of the reference systems. We considered two host materials: the widely-studied ITQ-29 zeolite and the LTA-zeolite-templated carbon, which was recently theorized. Our method allows representing with satisfactory accuracy and a considerably reduced computational effort the reference systems while providing new interesting physical insights in terms of static and diffusive properties.
This article was published in the following journal.
Name: Journal of chemical theory and computation
A theory for turbulent particle pair diffusion in the inertial subrange [Malik NA, PLoS ONE 13(10):e0202940 (2018)] is investigated numerically using a Lagrangian diffusion model, Kinematic Simulation...
We investigate the scaling behavior for roughening and coarsening of mounds during unstable epitaxial growth. By using kinetic Monte Carlo (KMC) simulations of two lattice-gas models of crystal surfac...
Two dimensional carbon-based nanomaterials have been demonstrated great promise as electrode materials for electrochemical energy storage. However, there is a trade-off relationship between energy sto...
The interactions between water and a hexameric resorcinarene assembly formed in wet chloroform are examined by molecular dynamics simulations of the diffusion coefficients. It is found that the wat...
We present the results of experiments involving the isotopic fractionation by diffusion of K cations in methanol at 298 K along with supporting molecular dynamic simulations. The experiments, using gl...
This trial is conducted to evaluate the safety and technical effectiveness of using NCVC-CS1, a newly developed honeycomb microporous covered stent, for the treatment of intracranial aneur...
This study is to determine whether scaling and root planing (SRP) followed by photodynamic disinfection results in improved outcomes that persist over time in adults with chronic periodont...
Primary Objective: To identify changes in systemic markers of inflammation following periodontal treatment, comparing two standard treatment modalities (hands scaling and ultrasonic scali...
To investigate the correlation between pretreatment ADC value of diffusion MRI and pathologic response in patients with borderline resectable pancreatic carcinoma who undergo neoadjuvant t...
Clinical evaluation of local administration of injectable PRF (injectable platelet-rich fibrin) in periodontal pockets as adjunctive therapy to scaling and root planing. 15 periodontal pat...
A diagnostic technique that incorporates the measurement of molecular diffusion (such as water or metabolites) for tissue assessment by MRI. The degree of molecular movement can be measured by changes of apparent diffusion coefficient (ADC) with time, as reflected by tissue microstructure. Diffusion MRI has been used to study BRAIN ISCHEMIA and tumor response to treatment.
The use of diffusion ANISOTROPY data from diffusion magnetic resonance imaging results to construct images based on the direction of the faster diffusing molecules.
The broad dissemination of new ideas, procedures, techniques, materials, and devices and the degree to which these are accepted and used.
The tendency of a gas or solute to pass from a point of higher pressure or concentration to a point of lower pressure or concentration and to distribute itself throughout the available space. Diffusion, especially FACILITATED DIFFUSION, is a major mechanism of BIOLOGICAL TRANSPORT.
The processes of diffusion across the BLOOD-AIR BARRIER, and the chemical reactions coupled with diffusion that effect the rate of PULMONARY GAS EXCHANGE, generally at the alveolar level.