Morphological and charge transport properties of amorphous and crystalline P3HT and PBTTT: insights from theory

Molecular dynamics simulations and DFT calculations are combined via Marcus theory to yield an estimate of charge carrier mobilities in the crystalline and amorphous phases of P3HT and PBTTT organic polymers.

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Comprehensive investigations of interaction properties of Polylactic Acid‒Attapulgite composite by reactive molecular dynamics simulations and dispersion corrected DFT calculations

Current Applied Physics ◽

10.1016/j.cap.2021.05.001 ◽

2021 ◽

Author(s):

Liangzhao Li

Keyword(s):

Molecular Dynamics ◽

Dft Calculations ◽

Molecular Dynamics Simulations ◽

Polylactic Acid ◽

Reactive Molecular Dynamics ◽

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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Study the solvation effect on 6-phenyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile derivatives by TD- DFT calculations and molecular dynamics simulations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2019.127056 ◽

2020 ◽

Vol 1200 ◽

pp. 127056 ◽

Cited By ~ 5

Author(s):

Mahmoud K. Abdel-Latif ◽

H.R. Abd El-Mageed ◽

Hussein S. Mohamed ◽

F.M. Mustafa

Keyword(s):

Molecular Dynamics ◽

Dft Calculations ◽

Molecular Dynamics Simulations ◽

Solvation Effect ◽

Td Dft ◽

Dynamics Simulations

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Water-In-Salt LiTFSI Aqueous Electrolytes (2): Transport Properties and Li+ Dynamics Based on Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.1c07581 ◽

2021 ◽

Author(s):

Yong Zhang ◽

Edward J. Maginn

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Transport Properties ◽

Aqueous Electrolytes ◽

Dynamics Simulations

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Deep learning-driven molecular dynamics simulations of molten carbonates: 1. Local structure and transport properties of molten Li2CO3-Na2CO3 system

Ionics ◽

10.1007/s11581-021-04429-8 ◽

2022 ◽

Author(s):

Taixi Feng ◽

Bo Yang ◽

Guimin Lu

Keyword(s):

Molecular Dynamics ◽

Deep Learning ◽

Molecular Dynamics Simulations ◽

Transport Properties ◽

Local Structure ◽

Molten Carbonates ◽

Dynamics Simulations

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Presence of Intra-helical Salt-Bridge in Loop E Half-Helix Can Influence the Transport Properties of AQP1 and GlpF Channels: Molecular Dynamics Simulations of In Silico Mutants

The Journal of Membrane Biology ◽

10.1007/s00232-018-0054-7 ◽

2018 ◽

Vol 252 (1) ◽

pp. 17-29 ◽

Cited By ~ 1

Author(s):

Alok Jain ◽

Ravi Kumar Verma ◽

Ramasubbu Sankararamakrishnan

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Transport Properties ◽

In Silico ◽

Salt Bridge ◽

Dynamics Simulations

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Thermal transport properties of graphyne nanotube and carbon nanotube hybrid structure: nonequilibrium molecular dynamics simulations

Journal of Materials Science ◽

10.1007/s10853-017-1548-x ◽

2017 ◽

Vol 53 (2) ◽

pp. 1310-1317 ◽

Cited By ~ 7

Author(s):

Guangping Lei ◽

Hantao Liu

Keyword(s):

Molecular Dynamics ◽

Carbon Nanotube ◽

Molecular Dynamics Simulations ◽

Transport Properties ◽

Thermal Transport ◽

Hybrid Structure ◽

Nonequilibrium Molecular Dynamics ◽

Thermal Transport Properties ◽

Dynamics Simulations

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The EcCLC antiporter embedded in the lipidic liquid crystalline films – molecular dynamics simulations and electrochemistry

Physical Chemistry Chemical Physics ◽

10.1039/d1cp03992j ◽

2021 ◽

Author(s):

Przemysław Miszta ◽

Ewa Nazaruk ◽

Dorota Nieciecka ◽

Mariusz Możajew ◽

Pawel Krysinski ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Transport Properties ◽

Liquid Crystalline ◽

Cubic Phases ◽

Crystalline Films ◽

Dynamics Simulations

Lipidic-liquid crystalline nanostructures (lipidic cubic phases), which are biomimetic and stable in excess of water, were used as a convenient environment to investigate the transport properties of the membrane antiporter...

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