scholarly journals Hydrogen-bonding alcohol-water interactions in binary ethanol, 1-propanol, and 2-propanol+methane structure II clathrate hydrates

2010 ◽  
Vol 133 (7) ◽  
pp. 074505 ◽  
Author(s):  
Saman Alavi ◽  
Satoshi Takeya ◽  
Ryo Ohmura ◽  
Tom K. Woo ◽  
John A. Ripmeester
Keyword(s):  
Hydrogen Bonding ◽  
Clathrate Hydrates ◽  
Alcohol Water

Clathrate hydrates with hydrogen-bonding guests

2009 ◽  
Vol 11 (44) ◽  
pp. 10245 ◽  
Author(s):  
Victoria Buch ◽  
J. Paul Devlin ◽  
I. Abrrey Monreal ◽  
Barbara Jagoda-Cwiklik ◽  
Nevin Uras-Aytemiz ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Clathrate Hydrates

scholarly journals Tensile properties of structural I clathrate hydrates: Role of guest—host hydrogen bonding ability

2021 ◽  
Vol 16 (3) ◽  
Author(s):  
Yue Xin ◽  
Qiao Shi ◽  
Ke Xu ◽  
Zhi-Sen Zhang ◽  
Jian-Yang Wu
Keyword(s):  
Hydrogen Bonding ◽  
Tensile Properties ◽  
Clathrate Hydrates

scholarly journals A molecular dynamics study of guest–host hydrogen bonding in alcohol clathrate hydrates

2015 ◽  
Vol 17 (19) ◽  
pp. 12639-12647 ◽  
Author(s):  
Masaki Hiratsuka ◽  
Ryo Ohmura ◽  
Amadeu K. Sum ◽  
Saman Alavi ◽  
Kenji Yasuoka
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulations ◽  
Vibrational Spectra ◽  
Clathrate Hydrates ◽  
Dynamics Simulations

Molecular dynamics simulations showed the significant impacts of the guest–host hydrogen bonding on the cage stability and vibrational spectra of the clathrate hydrates.

scholarly journals Hydrogen Bonding Interaction and Structural Change in Some Aliphatic Alcohol-Water Complexes: A Quantum Mechanical MP4 Study

2020 ◽  
Vol 32 (7) ◽  
pp. 1581-1588
Author(s):  
Mrinal J. Bezbaruah ◽  
Benzir Ahmed ◽  
Ibrahim Ali ◽  
Madhab Upadhyaya ◽  
Bipul Bezbaruah
Keyword(s):  
Hydrogen Bonding ◽  
Water Molecule ◽  
Interaction Energy ◽  
Aliphatic Alcohol ◽  
Proton Acceptor ◽  
Quantum Mechanical ◽  
Hydrogen Bonding Interaction ◽  
Fourth Degree ◽  
Bonding Interaction ◽  
Alcohol Water

Hydrogen bonding interaction in low molecular weight alcohols or lower alcohol (viz. methanol and ethanol) with water molecule is quite common. But, due to the presence of bulky groups in higher alcohols (viz. propanol, butanol and pentanol and their isomers) the hydrogen bonding interaction between alcohol and water molecule is significantly different. In alcohol-water heterodimer complexes, water plays an important role in the stability of such system, alcohol will be interacting with water molecule either as proton donor or proton acceptor mode. Quantum mechanical method, fourth degree Møller-Plesset (MP4) perturbation theory is an important tool for computing the interaction energy between the alcohol-water complexes. The interaction energy (IE) and natural bond orbital (NBO) calculations for some common aliphatic alcohol-water complexes (e.g. methanol, ethanol, propanol, butanol and pentanol) and their isomers were computed by using MP4 method.

Guest-Host Hydrogen Bonding in Structure H Clathrate Hydrates

ChemPhysChem ◽  
2009 ◽  
Vol 10 (5) ◽  
pp. 824-829 ◽  
Author(s):  
Robin Susilo ◽  
Saman Alavi ◽  
Igor L. Moudrakovski ◽  
Peter Englezos ◽  
John A. Ripmeester
Keyword(s):  
Hydrogen Bonding ◽  
Clathrate Hydrates

Hydrogen bonding in DPD: application to low molecular weight alcohol–water mixtures

2016 ◽  
Vol 18 (14) ◽  
pp. 9554-9560 ◽  
Author(s):  
Gokhan Kacar ◽  
Gijsbertus de With
Keyword(s):  
Molecular Weight ◽  
Hydrogen Bonding ◽  
Physical Properties ◽  
Low Molecular Weight ◽  
Alcohol Water

In this work, our proposed procedure to mimic hydrogen bonding in DPD and its application to study the physical properties of low molecular weight alcohols is reported.

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