Effect of water nanoconfinement on the dynamic properties of paramagnetic colloidal complexes

2021 ◽  
Author(s):  
Luca Bergamasco ◽  
Matteo Morciano ◽  
Matteo Fasano
Keyword(s):  
Molecular Dynamics ◽  
Dynamic Properties ◽  
Mechanistic Modeling ◽  
Paramagnetic Complex ◽  
Local Enhancement ◽  
Relaxation Properties ◽  
Effect Of Water ◽  
Tumbling Motion

We analyze the tumbling motion of a solvated paramagnetic complex close to confining particles. Molecular dynamics data is interpreted via mechanistic modeling, towards design of improved nanovectors for local enhancement of relaxation properties.

Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Sachini P. Kadaoluwa Pathirannahalage ◽  
Nastaran Meftahi ◽  
Aaron Elbourne ◽  
Alessia C. G. Weiss ◽  
Chris F. McConville ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamic Properties ◽  
Systematic Comparison ◽  
Water Models ◽  
Dynamics Simulations

Effect of vacancy distribution on the relaxation properties of graphene: a molecular dynamics study

2015 ◽  
Vol 10 (12) ◽  
pp. 693-695 ◽  
Author(s):  
Wenhu Wu ◽  
Jiuren Yin ◽  
Wei Xie ◽  
Wei Zhang ◽  
Bozhao Wu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Relaxation Properties ◽  
Vacancy Distribution

Ab initio molecular dynamics study on local structure and dynamic properties of liquid Ni62Nb38 alloy

2021 ◽  
Vol 27 ◽  
pp. 102207
Author(s):  
Feiyun Chen ◽  
Chengcheng Cao ◽  
Qiu Zhong ◽  
Jianjun Liu ◽  
Liping Yang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Local Structure ◽  
Dynamic Properties ◽  
Ab Initio Molecular Dynamics

Static and dynamic properties of liquid Zn, Cd and Hg divalent metals: An orbital free ab initio molecular dynamics study

2014 ◽  
Vol 406 ◽  
pp. 45-53 ◽  
Author(s):  
Mohammad Riazuddin Molla ◽  
A.Z. Ziauddin Ahmed ◽  
Horipada Sarker ◽  
G.M. Bhuiyan ◽  
M.R. Amin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Dynamic Properties ◽  
Ab Initio Molecular Dynamics ◽  
Divalent Metals ◽  
Orbital Free

scholarly journals Molecular dynamics study on the relaxation properties of bilayered graphene with defects

2017 ◽  
Vol 40 (6) ◽  
pp. 1255-1261
Author(s):  
Wei Zhang ◽  
Jiu-Ren Yin ◽  
Ping Zhang ◽  
Yan-Huai Ding ◽  
Yong Jiang
Keyword(s):  
Molecular Dynamics ◽  
Relaxation Properties
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