Understanding the mechanism of cellulose dissolution in 1-butyl-3-methylimidazolium chloride ionic liquid via quantum chemistry calculations and molecular dynamics simulations

Journal of Computer-Aided Molecular Design ◽

10.1007/s10822-012-9559-9 ◽

2012 ◽

Vol 26 (3) ◽

pp. 329-337 ◽

Author(s):

Hao Xu ◽

Wenxiao Pan ◽

Ruoxi Wang ◽

Dongju Zhang ◽

Chengbu Liu

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Quantum Chemistry ◽

Molecular Dynamics Simulations ◽

Cellulose Dissolution ◽

Quantum Chemistry Calculations ◽

Dynamics Simulations

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Mechanistic insights into the lignin dissolution behaviors of a recyclable acid hydrotrope, deep eutectic solvent (DES), and ionic liquid (IL)

Green Chemistry ◽

10.1039/c9gc02760b ◽

2020 ◽

Vol 22 (4) ◽

pp. 1378-1387 ◽

Author(s):

Hairui Ji ◽

Pingli Lv

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Quantum Chemistry ◽

Molecular Dynamics Simulations ◽

Deep Eutectic Solvent ◽

Quantum Chemistry Calculations ◽

Dynamics Simulations

Mechanistic insights into lignin dissolution behaviors of a recyclable acid hydrotrope (p-TsOH), deep eutectic solvent (DES, ChCl-Lac), and ionic liquid (IL, [Amim][Cl]) were carried out by combined quantum chemistry calculations and molecular dynamics simulations.

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Structural and Spectroscopic Properties of Methanediol in Aqueous Solutions from Quantum Chemistry Calculations and Ab Initio Molecular Dynamics Simulations

The Journal of Physical Chemistry A ◽

10.1021/jp510759r ◽

2015 ◽

Vol 119 (2) ◽

pp. 290-298 ◽

Author(s):

Pauline Delcroix ◽

Marco Pagliai ◽

Gianni Cardini ◽

Didier Bégué ◽

Benjamin Hanoune

Keyword(s):

Molecular Dynamics ◽

Quantum Chemistry ◽

Aqueous Solutions ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Spectroscopic Properties ◽

Ab Initio Molecular Dynamics ◽

Quantum Chemistry Calculations ◽

Dynamics Simulations

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Interfacial Charge Transfer and Transport in Polyacetylene-Based Heteroionic Junctions: Quantum Chemistry Calculations and Molecular Dynamics Simulations

Macromolecules ◽

10.1021/ma0703857 ◽

2007 ◽

Vol 40 (12) ◽

pp. 4363-4369 ◽

Author(s):

Hui Cao ◽

Tao Fang ◽

Shuhua Li ◽

Jing Ma

Keyword(s):

Molecular Dynamics ◽

Charge Transfer ◽

Quantum Chemistry ◽

Molecular Dynamics Simulations ◽

Interfacial Charge Transfer ◽

Quantum Chemistry Calculations ◽

Dynamics Simulations ◽

Interfacial Charge

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Reactive Molecular Dynamics Simulations and Quantum Chemistry Calculations To Investigate Soot-Relevant Reaction Pathways for Hexylamine Isomers

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c03355 ◽

2020 ◽

Vol 124 (21) ◽

pp. 4290-4304 ◽

Author(s):

Hyunguk Kwon ◽

Brian D. Etz ◽

Matthew J. Montgomery ◽

Richard Messerly ◽

Sharmin Shabnam ◽

...

Keyword(s):

Molecular Dynamics ◽

Quantum Chemistry ◽

Molecular Dynamics Simulations ◽

Reaction Pathways ◽

Reactive Molecular Dynamics ◽

Quantum Chemistry Calculations ◽

Dynamics Simulations

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Mechanistic Insights into Radical-Mediated Oxidation of Tryptophan from ab Initio Quantum Chemistry Calculations and QM/MM Molecular Dynamics Simulations

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b02429 ◽

2016 ◽

Vol 120 (18) ◽

pp. 2926-2939 ◽

Author(s):

Geoffrey P. F. Wood ◽

Alavattam Sreedhara ◽

Jamie M. Moore ◽

John Wang ◽

Bernhardt L. Trout

Keyword(s):

Molecular Dynamics ◽

Quantum Chemistry ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Quantum Chemistry Calculations ◽

Dynamics Simulations ◽

Mediated Oxidation

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United Atom Force Field for Molecular Dynamics Simulations of 1,4-Polybutadiene Based on Quantum Chemistry Calculations on Model Molecules

The Journal of Physical Chemistry A ◽

10.1021/jp9730858 ◽

1998 ◽

Vol 102 (7) ◽

pp. 1200-1208 ◽

Author(s):

Grant D. Smith ◽

Wolfgang Paul

Keyword(s):

Molecular Dynamics ◽

Quantum Chemistry ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Quantum Chemistry Calculations ◽

Dynamics Simulations

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Identification of Di(oxymethylene)glycol in the Raman Spectrum of Formaldehyde Aqueous Solutions by ab Initio Molecular Dynamics Simulations and Quantum Chemistry Calculations

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.5b06293 ◽

2015 ◽

Vol 119 (38) ◽

pp. 9785-9793 ◽

Author(s):

Pauline Delcroix ◽

Marco Pagliai ◽

Gianni Cardini ◽

Didier Bégué ◽

Benjamin Hanoune

Keyword(s):

Molecular Dynamics ◽

Raman Spectrum ◽

Quantum Chemistry ◽

Aqueous Solutions ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Quantum Chemistry Calculations ◽

Dynamics Simulations

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Interfacial Polarization and Ionic Structure at the Ionic Liquid–Metal Interface Studied by Vibrational Spectroscopy and Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.0c11232 ◽

2021 ◽

Vol 125 (10) ◽

pp. 2741-2753

Author(s):

Matthew J. Voegtle ◽

Tanmoy Pal ◽

Anuj K. Pennathur ◽

Sevan Menachekanian ◽

Joel G. Patrow ◽

...

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Liquid Metal ◽

Molecular Dynamics Simulations ◽

Vibrational Spectroscopy ◽

Interfacial Polarization ◽

Ionic Structure ◽

Metal Interface ◽

Dynamics Simulations

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Understanding Structural and Transport Properties of Dissolved Li 2 S 8 in Ionic Liquid Electrolytes through Molecular Dynamics Simulations

ChemPhysChem ◽

10.1002/cphc.202000555 ◽

2021 ◽

Vol 22 (4) ◽

pp. 419-429

Author(s):

Tianyuan Hu ◽

Yanlei Wang ◽

Feng Huo ◽

Hongyan He ◽

Suojiang Zhang

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

Transport Properties ◽

Liquid Electrolytes ◽

Dynamics Simulations

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Solvent behavior of an ionic liquid set around a cellulose Iβ crystallite model through molecular dynamics simulations

Cellulose ◽

10.1007/s10570-021-03992-7 ◽

2021 ◽

Author(s):

Joel A. Sánchez-Badillo ◽

Marco Gallo ◽

José G. Rutiaga-Quiñones ◽

Pablo López-Albarrán

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

Cellulose Iβ ◽

Dynamics Simulations

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