Molecular simulation of CO chemisorption on Co (0001) in presence of supercritical fluid solvent: A potential of mean force study
A Asiaee, KM Benjamin - The Journal of Chemical Physics, 2016 - pubs.aip.org
For several decades, heterogeneous catalytic processes have been improved through
utilizing supercritical fluids (SCFs) as solvents. While numerous experimental studies have …
utilizing supercritical fluids (SCFs) as solvents. While numerous experimental studies have …
Monte Carlo simulation of adsorption process of CO and H-2 in supercritical fluids
YX Jia, XY Guo - Acta Physico-Chimica Sinica, 2005 - hero.epa.gov
Abstract The Monte Carlo method was employed to investigate the adsorption isotherm of
carbon monoxide and hydrogen in n-hexane with different densities. The model took into …
carbon monoxide and hydrogen in n-hexane with different densities. The model took into …
Influence of temperature and high-pressure on the adsorption behavior of scCO2 on MCM-41 and SBA-15
S Reiser, M Türk - The Journal of Supercritical Fluids, 2019 - Elsevier
Actually there is a growing interest in various so-called adsorption precipitation processes.
Thereby, an organic molecule is dissolved in supercritical CO 2, followed by the adsorption …
Thereby, an organic molecule is dissolved in supercritical CO 2, followed by the adsorption …
Theoretical study of adsorption on activated carbon from a supercritical fluid by the SLD–ESD approach
X Yang, CT Lira - The Journal of supercritical fluids, 2006 - Elsevier
The simplified local density (SLD) theory is combined with the Elliott, Suresh, Donohue
(ESD) equation of state to model adsorption of solutes from supercritical carbon dioxide onto …
(ESD) equation of state to model adsorption of solutes from supercritical carbon dioxide onto …
High‐resolution adsorption isotherms of supercritical carbon dioxide on activated carbon
R Humayun, DL Tomasko - AIChE Journal, 2000 - Wiley Online Library
Supercritical fluids are attractive solvents for heterogeneous processes, including catalysis
and adsorptive separation. However, adsorption processes in the near‐critical region are …
and adsorptive separation. However, adsorption processes in the near‐critical region are …
Microscopic structure and solubility predictions of multifunctional solids in supercritical carbon dioxide: a molecular simulation study
Molecular dynamics simulations were employed to both estimate the solubility of
nonelectrolyte solids, such as acetanilide, acetaminophen, phenacetin, methylparaben, and …
nonelectrolyte solids, such as acetanilide, acetaminophen, phenacetin, methylparaben, and …
Computer simulations for adsorption of benzene diluted in supercritical carbon dioxide
T Nitta, J Yoneya - Journal of chemical engineering of Japan, 1995 - jstage.jst.go.jp
抄録 The NVT and μVT ensemble MC techniques have been used for simulations of
adsorptions in a slitpore from a binary mixture of benzene diluted in supercritical CO 2. The …
adsorptions in a slitpore from a binary mixture of benzene diluted in supercritical CO 2. The …
Adsorption Equilibrium Data of Hexyl Acetate on Activated Carbon under Supercritical CO2 Conditions
I Ushiki, E Matsumoto - Journal of Chemical & Engineering Data, 2024 - ACS Publications
The regeneration of spent activated carbon that captures alkyl acetate, a major volatile
organic compound (VOC) in the printing field, is extremely important for economic and …
organic compound (VOC) in the printing field, is extremely important for economic and …
Molecular Dynamics Simulation of Interaction between Supercritical CO2 Fluid and Modified Silica Surfaces
Y Qin, X Yang, Y Zhu, J Ping - The Journal of Physical Chemistry …, 2008 - ACS Publications
The structural and dynamical properties of the supercritical CO2 fluid confined in the slit
nanopores with the hydroxylated and silylated amorphous silica surfaces have been studied …
nanopores with the hydroxylated and silylated amorphous silica surfaces have been studied …
Prediction of high-pressure adsorption equilibrium of supercritical gases using density functional theory
In this paper, we present the results of the prediction of the high-pressure adsorption
equilibrium of supercritical gases (Ar, N2, CH4, and CO2) on various activated carbons …
equilibrium of supercritical gases (Ar, N2, CH4, and CO2) on various activated carbons …