scholarly journals Molecular dynamics and the translational–rotational coupling of an ionically conducting glass-former: amlodipine besylate

RSC Advances ◽  
2018 ◽  
Vol 8 (37) ◽  
pp. 20630-20636 ◽  
Author(s):  
Safna Hussan K. P ◽  
Mohamed Shahin Thayyil ◽  
S. K. Deshpande ◽  
Jinitha T. V ◽  
Manoj K ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Transition Temperature ◽  
Glass Transition Temperature ◽  
Conductivity Relaxation ◽  
Amlodipine Besylate ◽  
Rotational Coupling

We studied the conductivity relaxation originating from a glass-former composed of cations and anions, and the relation to the structural α-relaxation at temperatures above and below the glass transition temperature.

Influence of Carbon Nanotube Aspect Ratio on Glass Transition Temperature of Polymers: A Molecular Dynamics Simulation Study

2015 ◽  
Vol 817 ◽  
pp. 797-802 ◽  
Author(s):  
Cai Jiang ◽  
Jian Wei Zhang ◽  
Shao Feng Lin ◽  
Su Ju ◽  
Da Zhi Jiang
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Carbon Nanotube ◽  
Transition Temperature ◽  
Glass Transition Temperature ◽  
Aspect Ratio ◽  
Epoxy Resin ◽  
Md Simulations ◽  
Diglycidyl Ether ◽  
Dynamics Simulation

Molecular dynamics (MD) simulations on three single walled carbon nanotube (SWCNT) reinforced epoxy resin composites were conducted to study the influence of SWCNT type on the glass transition temperature (Tg) of the composites. The composite matrix is cross-linked epoxy resin based on the epoxy monomers bisphenol A diglycidyl ether (DGEBA) cured by diaminodiphenylmethane (DDM). MD simulations of NPT (constant number of particles, constant pressure and constant temperature) dynamics were carried out to obtain density as a function of temperature for each composite system. The Tg was determined as the temperature corresponding to the discontinuity of plot slopes of the densityvsthe temperature. In order to understand the motion of polymer chain segments above and below the Tg, various energy components and the MSD at various temperatures of the composites were investigated and their roles played in the glass transition process were analyzed. The results show that the Tg of the composites increases with increasing aspect ratio of the embedded SWCNT

Conformational analysis and molecular dynamics of glass-forming aromatic thiacrown ethers

2020 ◽  
Vol 22 (32) ◽  
pp. 17948-17959
Author(s):  
Hubert Hellwig ◽  
Andrzej Nowok ◽  
Jan Grzegorz Małecki ◽  
Piotr Kuś ◽  
Agnieszka Jędrzejowska ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Transition Temperature ◽  
Dielectric Properties ◽  
Glass Transition Temperature ◽  
Conformational Analysis ◽  
Ring Type ◽  
Glass Forming ◽  
Thiacrown Ethers

The dielectric properties, glass transition temperature and molecular dynamics of thiacrown ethers are strongly dependent on the thiacrown ring type.

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