Molecular Dynamics Simulation for the diffusion of water in amorphous polymers examined at different Temperatures

2007 ◽  
Author(s):  
E. Dermitzaki ◽  
J. Bauer ◽  
H. Walter ◽  
B. Wunderle ◽  
B. Michel ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Amorphous Polymers ◽  
Dynamics Simulation ◽  
Different Temperatures

Magnetized property effect of a non-aqueous solvent upon complex formation between kryptofix 22DD with lanthanum(iii) cation: experimental aspects and molecular dynamics simulation

RSC Advances ◽  
2016 ◽  
Vol 6 (11) ◽  
pp. 9096-9105 ◽  
Author(s):  
Gholam Hossien Rounaghi ◽  
Mostafa Gholizadeh ◽  
Fatemeh Moosavi ◽  
Iman Razavipanah ◽  
Hossein Azizi-Toupkanloo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Correlation Function ◽  
Molecular Dynamics Simulation ◽  
Pair Correlation ◽  
Molar Conductance ◽  
Methanol Solution ◽  
Dynamics Simulation ◽  
Aqueous Solvent ◽  
Different Temperatures ◽  
Kryptofix 22Dd

The variation of molar conductance versus mole ratio for (kryptofix 22DD·La)3+ complex in methanol solution at different temperatures is in accordance with the variation of pair correlation function of oxygen atoms.

Precipitant ions influence on lysozyme oligomers stability investigated by molecular dynamics simulation at different temperatures

2020 ◽  
pp. 1-8
Author(s):  
Yuliya V. Kordonskaya ◽  
Margarita A. Marchenkova ◽  
Vladimir I. Timofeev ◽  
Yulia A. Dyakova ◽  
Yurii V. Pisarevsky ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Different Temperatures

Molecular Dynamics Simulation of Homogeneous Nucleation in a Lennard Jones Liquid

2008 ◽  
Author(s):  
Aneet D. Narendra ◽  
Abhijit Mukherjee
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Molecular Dynamics Simulation ◽  
Time Scale ◽  
Homogeneous Nucleation ◽  
Life Time ◽  
Dynamics Simulation ◽  
Lennard Jones ◽  
Different Temperatures ◽  
Laboratory Time

Examination of metastable states of fluids provides important information pertinent to cavitation and homogeneous nucleation. Homogeneous nucleation, in particular, is an important topic of research. Molecular Dynamics simulation is a well-endorsed method to simulate metastabilitites, as they are limited to mesoscopic scales of length and time and this life-time is essentially zero on a laboratory time scale. In the present study, a molecular dynamics code has been used in conjunction with MOLDY to investigate phase change in a Lennard-Jones liquid. The Lennard-Jones atoms were subjected to different temperatures at various number densities and the pressure was recorded for each case. The appearance of a change of phase is characterized by the formation of clusters or formation of voids as described by the radial distribution function.

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