Hydrophobicity: effect of density and order on water's rotational slowing down

Soft Matter ◽  
2015 ◽  
Vol 11 (40) ◽  
pp. 7977-7985 ◽  
Author(s):  
John Tatini Titantah ◽  
Mikko Karttunen
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Van Der Waals ◽  
Bulk Water ◽  
Water Density ◽  
Temperature Range ◽  
Slowing Down ◽  
Local Water ◽  
The Relationship

Ab initio molecular dynamics (AIMD) simulations of over 4.5 ns were performed in the temperature range of T = 260–350 K with van der Waals corrections to investigate the relationship between local water density and tetrahedral order in bulk water and in the presence of a hydrophobe, tetramethylurea (TMU).

Molecular dynamics simulations predict an accelerated dissociation of H2CO3 at the air–water interface

2014 ◽  
Vol 16 (46) ◽  
pp. 25573-25582 ◽  
Author(s):  
Mirza Galib ◽  
Gabriel Hanna
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Carbonic Acid ◽  
Bulk Water ◽  
Water Interface ◽  
Air Water Interface ◽  
Dynamics Simulations ◽  
Dissociation Barrier

Ab initio molecular dynamics simulations of carbonic acid (H2CO3) at the air–water interface yield a lower dissociation barrier than in bulk water.

Molecular Dynamics Simulation of Water Transporting Through Nanotube Driven by Concentration Difference

2011 ◽  
Author(s):  
Ning Zhang ◽  
Weizhong Li ◽  
Jing Cui
Keyword(s):  
Molecular Dynamics ◽  
Md Simulation ◽  
Flow Behavior ◽  
Bulk Water ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Flowing Water ◽  
Water Density ◽  
Concentration Difference ◽  
Water Chain

A flowing water chain in a (6, 6) carbon nanotube (CNT) driven by concentration difference is studied by molecular dynamics (MD) simulation. Water molecules in the CNT form a continuous water chain, which occupy the space of a 2 Å radius along the axis of channel. By computing the trajactory from the simulation run, the water density profile along the CNT is obtained and the flow behavior of water in the CNT is studied. The simulated results show that the density distribution in the CNT is lower than that in the bulk water and the solution, but the free energy distribution appears a contrary tendency. In addition, the quantity of hydrogen-bonds (H-bonds) forming in the CNT appears a fluctuation along with time, by analyzing which, it is found that the formation of H-bonds in the CNT is related to flow rate of water.

New theoretical insights into the photoinduced carrier transfer dynamics in WS2/WSe2 van der Waals heterostructures

2021 ◽  
Vol 23 (1) ◽  
pp. 694-701
Author(s):  
Huadong Zeng ◽  
Xiangyue Liu ◽  
Hong Zhang ◽  
Xinlu Cheng
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Van Der Waals ◽  
Time Dependent ◽  
Van Der Waals Heterostructures ◽  
Carrier Transfer ◽  
Nonadiabatic Molecular Dynamics

Based on time-dependent ab initio nonadiabatic molecular dynamics, we studied the photoinduced carrier transfer dynamics in WS2/WSe2 heterostructure.

scholarly journals Ab initio molecular dynamics study of fluid H2O-CO2 mixture in broad pressure-temperature range

AIP Advances ◽  
2017 ◽  
Vol 7 (11) ◽  
pp. 115217 ◽  
Author(s):  
Jie Fu ◽  
Jijun Zhao ◽  
Andrey V. Plyasunov ◽  
Anatoly B. Belonoshko
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Temperature Range

scholarly journals Ab initio molecular dynamics simulation of methanol and acetonitrile: The effect of van der Waals interactions

2019 ◽  
Vol 714 ◽  
pp. 172-177 ◽  
Author(s):  
Rafael F. Dias ◽  
Cleidineia C. da Costa ◽  
Taise M. Manhabosco ◽  
Alan B. de Oliveira ◽  
Matheus J.S. Matos ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics
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