Works (8)
Updated: July 5th, 2023 15:48
2018 journal article
Graphene oxide model with desirable structural and chemical properties
CARBON, 143, 566–577.
Source: Web Of Science
Added: February 11, 2019
2016 journal article
Effect of confinement in nano-porous materials on the solubility of a supercritical gas
Molecular Physics, 114(22), 3294–3306.
author keywords: Supercritical gas; solubility; confinement; simulation; density functional theory
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018
2013 journal article
Controllable atomistic graphene oxide model and its application in hydrogen sulfide removal
The Journal of Chemical Physics, 139(19), 194707.
TL;DR:
This work combines temperature-programmed molecular dynamics simulation techniques and the ReaxFF reactive force field to generate realistic atomistic graphene oxide structures with different functional groups and defects.
(via Semantic Scholar)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018
2013 journal article
Reactive adsorption of ammonia and ammonia/water on CuBTC metal-organic framework: A ReaxFF molecular dynamics simulation
JOURNAL OF CHEMICAL PHYSICS, 138(3).
MeSH headings : Adsorption; Ammonia / chemistry; Copper / chemistry; Molecular Dynamics Simulation; Organometallic Compounds / chemistry; Surface Properties; Water / chemistry
TL;DR:
Although water molecules do not demonstrate a strong interaction with the copper sites of Cu BTC, the existence of water molecules can substantially prevent ammonia from interacting with CuBTC, and thus reduce the amount of chemisorbed NH(3) molecules on CuBTC and stabilize the CuBTC framework to some extent.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2012 journal article
ReaxFF molecular dynamics simulation of thermal stability of a Cu3(BTC)2 metal–organic framework
Physical Chemistry Chemical Physics, 14(32), 11327.
MeSH headings : Copper / chemistry; Molecular Dynamics Simulation; Organometallic Compounds / chemistry; Temperature; Tricarboxylic Acids / chemistry
TL;DR:
The thermal stability of a dehydrated Cu(3)(BTC)(2) (copper(II) benzene 1,3,5-tricarboxylate) metal-organic framework was studied by molecular dynamics simulation with a ReaxFF reactive force field and the RDF analysis shows that the long range correlations between Cu dimers disappear, indicating the loss of the main channels.
(via Semantic Scholar)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018
2011 journal article
Novel ice structures in carbon nanopores: pressure enhancement effect of confinement
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13(19), 9008–9013.
MeSH headings : Carbon / chemistry; Ice; Molecular Structure; Nanostructures / chemistry; Porosity; Pressure; Silicon Dioxide / chemistry; Surface Properties
TL;DR:
Experimental results on the structure and melting behavior of ice confined in multi-walled carbon nanotubes and ordered mesoporous carbon CMK-3, which is the carbon replica of a SBA-15 silica template, find evidence of cubic ice in the case of the carbon Nanotubes.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2011 journal article
Toward Understanding Reactive Adsorption of Ammonia on Cu-MOF/Graphite Oxide Nanocomposites
LANGMUIR, 27(21), 13043–13051.
TL;DR:
The molecular simulations conducted on HKUST-1 support the trends observed experimentally and confirm the strong chemisorption of ammonia on the metallic centers of HKust-1, and higher adsorption capacities are predicted compared with the experimental results.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2010 journal article
Melting Behavior of Bromobenzene within Carbon Nanotubes
JOURNAL OF CHEMICAL AND ENGINEERING DATA, 55(10), 4183–4189.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
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