Effects of dynamic heterogeneity and density scaling of molecular dynamics on the relationship among thermodynamic coefficients at the glass transition

2015 ◽  
Vol 143 (2) ◽  
pp. 024502 ◽  
Author(s):  
K. Koperwas ◽  
A. Grzybowski ◽  
K. Grzybowska ◽  
Z. Wojnarowska ◽  
M. Paluch
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Dynamic Heterogeneity ◽  
The Relationship

scholarly journals Non-Markovian Methods in Glass Transition

Polymers ◽  
2020 ◽  
Vol 12 (9) ◽  
pp. 1997
Author(s):  
Constantino Torregrosa Cabanilles ◽  
José Molina-Mateo ◽  
Roser Sabater i Serra ◽  
José María Meseguer-Dueñas ◽  
José Luis Gómez Ribelles
Keyword(s):  
Glass Transition ◽  
Complex Dynamics ◽  
Open Cluster ◽  
Relaxation Times ◽  
Dynamic Heterogeneity ◽  
Slowing Down ◽  
Markovian Dynamics ◽  
Glass Forming Materials ◽  
Dynamics Simulations ◽  
The Relationship

A model for the heterogeneity of local dynamics in polymer and other glass-forming materials is provided here. The fundamental characteristics of the glass transition phenomenology emerge when simulating a condensed matter open cluster that has a strong interaction with its heterogeneous environment. General glass transition features, such as non-exponential structural relaxations, the slowing down of relaxation times with temperature and specific off-equilibrium glassy dynamics can be reproduced by non-Markovian dynamics simulations with the minimum computer resources. Non-Markovian models are shown to be useful tools for obtaining insights into the complex dynamics involved in the glass transition phenomenon, including whether or not there is a need for a growing correlation length or the relationship between the non-exponentiality of structural relaxations and dynamic heterogeneity.

Investigation of crystallization kinetics and its relationship with molecular dynamics for chiral fluorinated glassforming smectogen 3F5HPhH6

2021 ◽  
Author(s):  
Aleksandra Deptuch ◽  
Małgorzata Jasiurkowska-Delaporte ◽  
Wojciech Zając ◽  
Ewa Juszyńska-Gałązka ◽  
Anna Drzewicz ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Crystallization Kinetics ◽  
Smectic Phase ◽  
Cold Crystallization ◽  
The Relationship

Glass transition of the antiferroelectric hexatic smectic phase is reported for the 3F5HPhH6 compound. The relationship between the cold crystallization kinetics and the molecular dynamics is determined.

scholarly journals Generation and properties of the new asphalt binder model using molecular dynamics (MD)

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Hui Yao ◽  
Junfu Liu ◽  
Mei Xu ◽  
Andreas Bick ◽  
Qing Xu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Transition Temperature ◽  
Glass Transition Temperature ◽  
Molecular Model ◽  
Asphalt Binder ◽  
Complex Mixture ◽  
Dynamics Simulation ◽  
Heating Process ◽  
The Relationship

AbstractAsphalt binder is the main material for road pavement and building construction. It is a complex mixture composed of a large number of hydrocarbons with different molecular weights. The study of asphalt binders and asphalt concretes from a molecular perspective is an important means to understand the intricate properties of asphalt. Molecular dynamics simulation is based on Newton’s law and predicts the microscopic performance of materials by calculating the intra- and intermolecular interactions. The asphalt binder can be divided into four components: saturates, aromatics, resins, and asphaltenes (SARA). A new molecular model of asphalt was proposed and verified in this study. Eight molecules selected from the literature were used to represent the four components of asphalt. The AMBER Cornell Extension Force Field was applied in this study to model building and the calculation of properties. The density of the asphalt model was calculated and compared with experimental results for validity verifications. The results show that the purposed model can be used to calculate the microscopic properties of the asphalt binder because the density of the model is close to the real value in the field. Besides, the proportions of different molecules in the model were adjusted to predict the relationship between the asphalt binder density and the hydrocarbon ratios and heteroatom contents of the molecular model. Moreover, the glass transition temperature of the asphalt binder model is predicted by the simulation of the heating process. The range of the glass transition temperature is determined by calculating the relationship between specific volume and temperature, and the calculated range is close to the experimental value.

scholarly journals COOLING RATE DEPENDENCE AND DYNAMIC HETEROGENEITY BELOW THE GLASS TRANSITION IN A LENNARD–JONES GLASS

1999 ◽  
Vol 10 (08) ◽  
pp. 1443-1451 ◽  
Author(s):  
K. VOLLMAYR-LEE ◽  
W. KOB ◽  
K. BINDER ◽  
A. ZIPPELIUS
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Cooling Rate ◽  
Melting Process ◽  
Rate Dependence ◽  
Local Order ◽  
Average Particle ◽  
Dynamic Heterogeneity ◽  
Lennard Jones ◽  
Dynamics Simulations

We investigate a binary Lennard–Jones mixture with molecular dynamics simulations. We consider first a system cooled linearly in time with the cooling rate γ. By varying γ over almost four decades we study the influence of the cooling rate on the glass transition and on the resulting glass. We find for all investigated quantities a cooling rate dependence; with decreasing cooling rate the system falls out of equilibrium at decreasing temperatures, reaches lower enthalpies and obtains increasing local order. Next we study the dynamics of the melting process by investigating the most immobile and most mobile particles in the glass. We find that their spatial distribution is heterogeneous and that the immobile/mobile particles are surrounded by denser/less dense cages than an average particle.

The relationship between charge and molecular dynamics in viscous acid hydrates

2021 ◽  
Vol 155 (1) ◽  
pp. 014505
Author(s):  
S. Ahlmann ◽  
P. Münzner ◽  
K. Moch ◽  
A. P. Sokolov ◽  
R. Böhmer ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
The Relationship
Sign in / Sign up

Export Citation Format

Share Document