Proton conductivity of β-PCMOF2 in different temperatures and external electric fields: an insight from molecular dynamics simulation

2020 ◽  
Vol 22 ◽  
pp. 100741
Author(s):  
N. Farzi ◽  
F. Rahimi ◽  
H. Sabzyan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Proton Conductivity ◽  
Electric Fields ◽  
Dynamics Simulation ◽  
External Electric Fields ◽  
Different Temperatures

Formaldehyde diffusion within crystalline and amorphous cellulose at different temperatures and electric fields: A molecular dynamics study

2017 ◽  
Vol 28 (2) ◽  
pp. 175-185 ◽  
Author(s):  
Bo Xu ◽  
Zhenqian Chen
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Molecular Dynamics Simulation ◽  
Electric Field ◽  
Electric Fields ◽  
Amorphous Region ◽  
Dynamics Simulation ◽  
Amorphous Cellulose ◽  
Different Temperatures ◽  
The Relationship

To provide a microcosmic theoretical support for the reduction of formaldehyde in building material, the diffusion process was investigated by molecular dynamics simulation. In addition, the diffusion model of formaldehyde molecules in crystalline and amorphous cellulose was built, and diffusion coefficients at different temperatures and electric fields were studied. The simulation temperature was from 293 to 393 K and electric field was from 0 to 400 kV/m. Diffusion coefficient increased with greater temperature and electric field both in crystalline and amorphous region. However, the diffusion coefficient in amorphous region could be ignored for it was two orders of magnitude lower than diffusion coefficient in crystalline region. The relationship between diffusion coefficient and temperature, and the relationship between diffusion coefficient and electric field were obtained by simulation, verified by the experiment. Temperature was shown to have a significant contribution to formaldehyde diffusion than electric field. Compared with experimental studies, the molecular dynamics simulation could only analyse the diffusion coefficient qualitatively because of the difference between micro-scale and macro-scale.

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.

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