Quantum chemical investigations on molecular clusters
A cluster is an aggregate of bound atoms or molecules, intermediate in size between a
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …
Perspectives on molecular simulation of clathrate hydrates: Progress, prospects and challenges
NJ English, JMD MacElroy - Chemical Engineering Science, 2015 - Elsevier
In this review, the intriguing properties of clathrate hydrates shall be discussed, as well as
their environmental impact and prospects for energy exploitation in industry. In particular, the …
their environmental impact and prospects for energy exploitation in industry. In particular, the …
Accurate and efficient quantum chemistry calculations for noncovalent interactions in many-body systems: The XSAPT family of methods
KU Lao, JM Herbert - The Journal of Physical Chemistry A, 2015 - ACS Publications
We present an overview of “XSAPT”, a family of quantum chemistry methods for noncovalent
interactions. These methods combine an efficient, iterative, monomer-based approach to …
interactions. These methods combine an efficient, iterative, monomer-based approach to …
Experimental and computational investigation of methane hydrate inhibition in the presence of amino acids and ionic liquids
Amino acids (glycine and alanine) and ionic liquids ([BMIM][BF 4] and [BMIM][I]) were
examined for their inhibition effects on CH 4 hydrates with experimental and computational …
examined for their inhibition effects on CH 4 hydrates with experimental and computational …
Guest–Host Interactions in Clathrate Hydrates: Benchmark MP2 and CCSD(T)/CBS Binding Energies of CH4, CO2, and H2S in (H2O)20 Cages
We present benchmark binding energies of naturally occurring gas molecules CH4, CO2,
and H2S in the small cage, namely, the pentagonal dodecahedron (512)(H2O) 20, which is …
and H2S in the small cage, namely, the pentagonal dodecahedron (512)(H2O) 20, which is …
Physical and molecular insights to Clathrate hydrate thermodynamics
Clathrate hydrate forms by a combination of water and gas/liquid organic molecules in
favorable conditions of relatively low temperature and high pressure. The compound gained …
favorable conditions of relatively low temperature and high pressure. The compound gained …
Molecular insights into ions permeation and destruction behavior in methane hydrate driven by electrostatic fields
J Chen, Z Zhang, Y Hao, DPL Jiménez, J Xu, N Wu… - Fuel, 2023 - Elsevier
The formation and dissociation of gas hydrate can be promoted by different electrostatic field
intensity, so it is considered as one of the potential technologies with great application value …
intensity, so it is considered as one of the potential technologies with great application value …
Replacement micro-mechanism of CH4 hydrate by N2/CO2 mixture revealed by ab initio studies
J Liu, Y Yan, J Xu, S Li, G Chen, J Zhang - Computational Materials Science, 2016 - Elsevier
Ab initio calculations and molecular dynamics simulations were performed to investigate the
thermodynamic and kinetic feasibility of the replacement of CH 4 from its hydrate by N 2/CO …
thermodynamic and kinetic feasibility of the replacement of CH 4 from its hydrate by N 2/CO …
Synergetic Effect of Ionic Liquids on the Kinetic Inhibition Performance of Poly(N-vinylcaprolactam) for Natural Gas Hydrate Formation
To identify the synergetic inhibition effects of ionic liquids (ILs) containing tetrafluoroborate
anion (BF4–), various ILs, poly (N-vinylcaprolactam)(PVCap), commercially available …
anion (BF4–), various ILs, poly (N-vinylcaprolactam)(PVCap), commercially available …
Hydrogen-bonded clathrate hydrate as tunable media for efficient methane storage
The tuning effect of gas hydrates, which creates additional nanospaces to accommodate
gaseous guest while maintaining favorable formation conditions, is recognized as a …
gaseous guest while maintaining favorable formation conditions, is recognized as a …