scholarly journals Molecular dynamics of itraconazole confined in thin supported layers

RSC Advances ◽  
2014 ◽  
Vol 4 (54) ◽  
pp. 28432-28438 ◽  
Author(s):  
Emmanuel Urandu Mapesa ◽  
Magdalena Tarnacka ◽  
Ewa Kamińska ◽  
Karolina Adrjanowicz ◽  
Mateusz Dulski ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Relaxation Process ◽  
Glassy Dynamics

While glassy dynamics remain largely uninfluenced by confinement, the δ-relaxation process slows down close to the glass transition.

scholarly journals Role of entropy in the thermodynamic evolution of the time scale of molecular dynamics near the glass transition

2015 ◽  
Vol 91 (6) ◽  
Author(s):  
K. Grzybowska ◽  
A. Grzybowski ◽  
S. Pawlus ◽  
J. Pionteck ◽  
M. Paluch
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Time Scale

All-atomistic molecular dynamics study of the glass transition of amorphous polymers

2021 ◽  
Author(s):  
Zhiye Tang ◽  
Susumu Okazaki
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Spatial Scale ◽  
Degrees Of Freedom ◽  
Main Chain ◽  
Polymer Materials ◽  
Coarse Grained ◽  
Mode Analysis ◽  
Radius Of Gyration ◽  
Chemical Structures

Glass transition is an important phenomenon of polymer materials and it has been intensively studied over the past a few decades. However, the influencing factors arising from the chemical structures of the polymers are often ignored due to a continuous or coarse-grained description of the polymer. Here, we approached this phenomenon using all-atomistic molecular dynamics (MD) simulations and two conventionally used polymer materials, polycarbonate (PC) and poly-(methyl methacrylate) (PMMA). We reproduced the glass transition temperatures (Tg) of the two materials reasonably well. Then we characterized and investigated the glass transition process by looking at the changes of potential energy, dihedral transition, and thermal fluctuation of the individual degrees of freedom in the systems, over the entire temperature range of glass transition. As previously reported, the dihedral angles stop their conformational changes gradually at the Tg, especially for the main chain dihedrals, and sidechain rotations immediately rooting from the main chain. The volumetric change during the temperature decrease is confirmed to be because of conformational adjustment, probably due to the tendency of chain stretching for the maintenance of the radius of gyration, and the loss of thermal energy. The strength of motions of single degrees of freedom and polymer chains, and overall slow motions obtained by normal mode analysis (NMA) shows that different motions at different spatial scale may gradually stop at distinct temperature in the MD simulation temporal and spatial scales. Presumably, the small spatial scale do not contribute to the glass transition at the experimental scale since the timescale is much longer than their relaxation time.

Glass transition of an overcooled aluminum melt: A study in molecular dynamics

2015 ◽  
Vol 89 (5) ◽  
pp. 802-806 ◽  
Author(s):  
L. N. Kolotova ◽  
G. E. Norman ◽  
V. V. Pisarev
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Aluminum Melt

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

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