Aromatic polyamides containing trityl substituted triphenylamine: Gas transport properties and molecular dynamics simulations

2017 ◽  
Vol 522 ◽  
pp. 77-90 ◽  
Author(s):  
Soumendu Bisoi ◽  
Arun Kumar Mandal ◽  
Venkat Padmanabhan ◽  
Susanta Banerjee
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Transport Properties ◽  
Gas Transport ◽  
Aromatic Polyamides ◽  
Gas Transport Properties ◽  
Dynamics Simulations

scholarly journals Polyimides Containing Phosphaphenanthrene Skeleton: Gas-Transport Properties and Molecular Dynamics Simulations

ACS Omega ◽  
2018 ◽  
Vol 3 (10) ◽  
pp. 13510-13523 ◽  
Author(s):  
Rimpa Chatterjee ◽  
Soumendu Bisoi ◽  
Anaparthi Ganesh Kumar ◽  
Venkat Padmanabhan ◽  
Susanta Banerjee
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Transport Properties ◽  
Gas Transport ◽  
Gas Transport Properties ◽  
Dynamics Simulations

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

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...

Modeling gas transport in polymer-grafted nanoparticle membranes

Soft Matter ◽  
2019 ◽  
Vol 15 (3) ◽  
pp. 424-432 ◽  
Author(s):  
J. Wesley Barnett ◽  
Sanat K. Kumar
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Gas Transport ◽  
Gas Diffusion ◽  
Coarse Grained ◽  
Dynamics Simulations ◽  
Grafted Nanoparticle ◽  
Matrix Free ◽  
Coarse Grained Molecular Dynamics

We show that coarse-grained molecular dynamics simulations do not capture experimental trends for the gas diffusion in matrix-free polymer-grafted nanoparticle-based membranes.

Investigation of thermal transport properties in pillared-graphene structure using nonequilibrium molecular dynamics simulations

2020 ◽  
Vol 10 (3) ◽  
pp. 506-511 ◽  
Author(s):  
Khaled Almahmoud ◽  
Thiruvillamalai Mahadevan ◽  
Nastaran Barhemmati-Rajab ◽  
Jincheng Du ◽  
Huseyin Bostanci ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Transport Properties ◽  
Thermal Transport ◽  
Nonequilibrium Molecular Dynamics ◽  
Thermal Transport Properties ◽  
Dynamics Simulations ◽  
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