ORCID Profile
0000-0003-0044-5643
Current Organisation
Nanyang Technological University
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Publisher: Elsevier BV
Date: 02-2017
Publisher: Elsevier BV
Date: 02-2020
Publisher: Elsevier BV
Date: 03-2019
DOI: 10.1016/J.JCIS.2018.11.027
Abstract: Much attention has been paid to understanding the clustering mechanism of water adsorbed on carbonaceous adsorbents. Adsorbed water forms clusters around strong sites, such as functional groups and surface defects, and these clusters then coalesce if the strong sites are sufficiently close to each other. Simulations of water adsorption are notoriously time consuming because of the slow relaxation of the strongly-directional hydrogen bonds. Our objective in this paper is to gain a better insight into clustering and coalescence of water, without incurring large computing overheads. To this end we have chosen argon as an adsorbate, and a substrate that is a very weak adsorbent for argon. To mimic functional groups, the substrate surface is decorated with strongly adsorbing patches. The adsorbate forms nano-clusters with convex surfaces at pressures greater than the saturation vapour pressure. When these clusters are sufficiently close to each other, they coalescence to form larger fused clusters, and there is a decrease in the equilibrium pressure. The relationship between the radius of curvature of the developed nano-clusters and the equilibrium pressure follows the functional form of the Kelvin equation, but the energy parameterγv
Publisher: AIP Publishing
Date: 11-05-2017
DOI: 10.1063/1.4982926
Abstract: Computer simulations of N2 adsorption on graphite frequently use the 10-4-3 equation with Steele’s molecular parameters to describe the dispersive-repulsive interaction between a molecule and graphite. This model assumes that graphite is a uniformly homogeneous continuum solid, and its derivation implies the following assumptions: (1) the solid is built from stacked, equally spaced graphene layers, (2) there is an infinite number of layers, and (3) the carbon atom molecular parameters are invariant for all layers (collision diameter of 0.34 nm and reduced well depth of interaction energy of 28 K). Despite the fact that this model can give an acceptable description of experimental data for this system, there are experimental observations that simulation results fail to account for. First, the isotherm does not exhibit a step in the sub-monolayer coverage region at 77 K, which is attributed to a transition from the supercritical state of the adsorbate to the commensurate state, and therefore fails to reproduce the cusp and heat spike in the experimental isosteric heat curve versus loading at close to monolayer coverage. Second, the simulation results overpredict the experimental data in the multilayer region. These discrepancies suggest that (1) the absence of lateral corrugation in the 10-4-3 potential misses the commensurate to incommensurate transition and (2) the long-range solid-fluid potential, experienced by the second and higher layers onwards, is too strong. Here we examine a revised graphite potential model that incorporates three features absent from the 10-4-3 model: (1) an energetic corrugation of the potential arising from the discrete atom structure of the adsorbent, (2) the unequal spacing of the graphene layers due to the anisotropic force field acting on graphene layers at the surface, and (3) the different polarizabilities of carbon atoms in graphite, parallel and normal to the graphene surface. These features are corroborated by a number of experimental measurements and quantum-mechanical calculations: (1) the Low-Energy Electron Diffraction (LEED) and Surface-Extended X-ray Absorption Fine Structure (SEXAFS) experiments show that the first adsorbate layer is smaller than predicted by the 10-4-3 model with the traditional molecular parameters suggested by Steele, and (2) the potential well depth for atoms in graphene is stronger than for C-atoms in graphite. The simulation results using this revised graphite model give an improved description of the fine features of adsorption of N2 on graphite: the sub-step in the first layer of the isotherm, the spike in the isosteric heat curve versus loading, and the coverage at higher loadings.
Publisher: Elsevier BV
Date: 07-2019
DOI: 10.1016/J.JCIS.2019.04.018
Abstract: Kinetic Monte Carlo simulated isotherms calculated in the canonical ensemble, at temperatures below the critical temperature, for bulk fluid, surface adsorption and adsorption in a confined space, show a van der Waals (vdW) loop with a vertical phase transition between the rarefied and dense spinodal points at the co-existence chemical potential, µ
Publisher: Elsevier BV
Date: 08-2018
DOI: 10.1016/J.JCIS.2018.03.091
Abstract: We have carried out an extensive grand canonical Monte Carlo simulation to investigate the adsorption of neon and xenon on graphite. The adsorbate collision diameters of neon and xenon are smaller and greater respectively, than the commensurate graphite lattice spacing λ=3×3R30
Publisher: Elsevier BV
Date: 09-2020
Publisher: Elsevier BV
Date: 09-2020
Publisher: Elsevier BV
Date: 09-2016
DOI: 10.1016/J.JCIS.2016.06.033
Abstract: Adsorption isotherms and isosteric heats of krypton on a highly graphitized carbon black, Carbopack F, have been studied with a combination of Monte Carlo simulation and high-resolution experiments at 77K and 87K. Our investigation sheds light on the microscopic origin of the experimentally observed, horizontal hysteresis loop in the first layer, and the vertical hysteresis-loop in the second layer, and is found to be in agreement with our recent Monte Carlo simulation study (Diao et al., 2015). From detailed analysis of the adsorption isotherm, the latter is attributed to the compression of an imperfect solid-like state in the first layer, to form a hexagonally packed, solid-like state, immediately following the first order condensation of the second layer. To ensure that capillary condensation in the confined spaces between microcrystallites of Carbopack F does not interfere with these hysteresis loops, we carried out simulations of krypton adsorption in the confined space of a wedge-shaped pore that mimics the interstices between particles. These simulations show that, up to the third layer, any such interference is negligible.
Publisher: American Chemical Society (ACS)
Date: 25-11-2019
Publisher: Elsevier BV
Date: 10-2018
Publisher: American Chemical Society (ACS)
Date: 21-12-2018
DOI: 10.1021/ACS.LANGMUIR.8B03634
Abstract: Simulations of ammonia adsorption on graphite were carried out over a range of temperatures to investigate the transition from nonwetting to wetting. The process is governed by a subtle interplay between the various interactions in the system and the temperature. At temperatures below the bulk triple point, the system is nonwetting above the triple point, we observed continuous wetting, preceded by a prewetting region in which the so-called thin-to-thick film transition occurs. This system serves as an excellent ex le of wetting/nonwetting behavior in an associating fluid as a function of temperature because the heat of sublimation (or condensation) is greater than the isosteric heat of adsorption at zero loading. The nonwetting-to-wetting transition (NW/W) is also strongly affected by the adsorbate-adsorbate interaction, which becomes important when this contribution to the isosteric heat is of a similar magnitude to the heat of condensation. An appropriate indicator of a NW/W transition at a given loading is therefore the difference between the isosteric heat and the heat of sublimation (or condensation). Our simulation results show the "thin-to-thick" film transition in the temperature range between 195 and 240 K, which has not been previously explained. Above 240 K, continuous wetting occurs. This study provides a basis for a better understanding of adsorption in a range of systems because ammonia is an intermediate between simple molecules, such as argon, and strongly associating fluids, such as water.
Publisher: Springer Science and Business Media LLC
Date: 29-06-2018
Publisher: Elsevier BV
Date: 03-2020
Publisher: Elsevier BV
Date: 05-2017
No related grants have been discovered for ShiLiang Johnathan Tan.