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Molecular simulation of shale gas adsorption and diffusion in inorganic nanopores
We studied the structural and dynamical properties of methane and ethane in montmorillonite (MMT) slit pore of sizes 10, 20 and 30 Å using grand canonical Monte Carlo and classical molecular dynamicsExpand
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An interaction potential to study the thermal structure evolution of a thermoelectric material: β‐Cu2Se
TLDR
An interaction potential model has been developed, for the first time, for β‐Cu2Se using the ab initio derived data. Expand
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Removal of Heavy Metal Ions Using a Functionalized Single-Walled Carbon Nanotube: A Molecular Dynamics Study.
The adsorption behaviors of heavy metal ions Cd(2+), Cu(2+), Pb(2+), and Hg(2+), in aqueous media using functionalized single-walled carbon nanotube (SWCNT) with functional groups -COO(-), -OH, andExpand
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Magnetite-Coated Boron Nitride Nanosheets for the Removal of Arsenic(V) from Water.
It is widely known that the existence of arsenic (As) in water negatively affects humans and the environment. We report the synthesis, characterization, and application of boron nitride nanosheetsExpand
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Removal of heavy metal ions using functionalized graphene membranes: a molecular dynamics study
Industrial wastewater contains toxic metals such as copper, lead, cadmium, zinc and cobalt. Hence, it is necessary to eliminate the toxic heavy metal ions from wastewater before it is released intoExpand
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Electric field induced rotation of halogenated organic linkers in isoreticular metal–organic frameworks for nanofluidic applications
We present a systematic computational study which provides a plausible route to control the rotation of organic linkers in isoreticular metal–organic frameworks (IRMOF) by using an external electricExpand
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Thermal conductivity of thermoelectric material β-Cu2Se: Implications on phonon thermal transport
Thermal transport properties associated with the thermal structure evolution of β-Cu2Se are studied using density functional theory (DFT) and molecular dynamics (MD) simulations. Thermal conductivityExpand
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Interaction potential models for bulk Zns, Zns nanoparticle, and Zns nanoparticle‐PMMA from first‐principles
TLDR
An ab initio derived transferable polarizable force‐field has been developed for Zinc sulphide (ZnS) nanoparticle (NP) and ZnS NP‐PMMA nanocomposite. Expand
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Enhancement of Thermal Energy Transport across the Gold–Graphene Interface Using Nanoscale Defects: A Molecular Dynamics Study
Graphene–metal nanocomposites are promising materials to address the heat dissipation problems in nanoscale electronic and computing devices. A low resistance interface between metal and grapheneExpand
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