scholarly journals Energy Renormalization for Coarse-Graining the Dynamics of a Model Glass-Forming Liquid

2018 ◽  
Vol 122 (6) ◽  
pp. 2040-2045 ◽  
Author(s):  
Wenjie Xia ◽  
Jake Song ◽  
Nitin K. Hansoge ◽  
Frederick R. Phelan ◽  
Sinan Keten ◽  
...  
Keyword(s):  
Coarse Graining ◽  
Glass Forming ◽  
Model Glass ◽  
Energy Renormalization

scholarly journals Energy renormalization for coarse-graining polymers having different segmental structures

2019 ◽  
Vol 5 (4) ◽  
pp. eaav4683 ◽  
Author(s):  
Wenjie Xia ◽  
Nitin K. Hansoge ◽  
Wen-Sheng Xu ◽  
Frederick R. Phelan ◽  
Sinan Keten ◽  
...  
Keyword(s):  
Dynamic Properties ◽  
Interaction Strength ◽  
Configurational Entropy ◽  
Coarse Graining ◽  
Soft Materials ◽  
Polymer Materials ◽  
Coarse Grained ◽  
Art Form ◽  
Polymer Models ◽  
Energy Renormalization

Multiscale coarse-grained (CG) modeling of soft materials, such as polymers, is currently an art form because CG models normally have significantly altered dynamics and thermodynamic properties compared to their atomistic counterparts. We address this problem by exploiting concepts derived from the generalized entropy theory (GET), emphasizing the central role of configurational entropy sc in the dynamics of complex fluids. Our energy renormalization (ER) method involves varying the cohesive interaction strength in the CG models in such a way that dynamic properties related to sc are preserved. We test this ER method by applying it to coarse-graining polymer melts (i.e., polybutadiene, polystyrene, and polycarbonate), representing polymer materials having a relatively low, intermediate, and high degree of glass “fragility”. We find that the ER method allows the dynamics of the atomistic polymer models to be faithfully described to a good approximation by CG models over a wide temperature range.

The Importance of Transient Nucleation and Non-Equilibrium Viscosity for Glass Formation

1985 ◽  
Vol 57 ◽  
Author(s):  
Kenneth F. Kelton
Keyword(s):  
Steady State ◽  
Metallic Glasses ◽  
Glass Formation ◽  
Volume Fraction ◽  
Molecular Cluster ◽  
Transient Effects ◽  
Glass Forming ◽  
Model Glass ◽  
Transient Nucleation ◽  
Non Equilibrium

AbstractThe process of nucleation and growth in glasses and undercooled liquids is modeled by directly simulating the evolution of the molecular cluster distribution under both isothermal and non-isothermal conditions. Results of that simulation for the nucleation rate during the quench, and for the number of nuclei produced and the volume fraction transformed at the end of the quench are presented. The following three points are discussed: (1) The importance of transient, or non-steady state, nucleation rates on glass formation is assessed by considering three model glass forming systems: lithium disilicate, a relatively good glass former, and two metallic glasses, (Au85Cu15)77Si9Gd14 and Au81Si19. (2) Using experimentally determined values for the steady state nucleation rates and growth velocities for Pd40Ni40P20, it is demonstrated that, in agreement with recent experimental results, this alloy may be cycled at rates on the order of 1 K/sec between the melting and glass transition temperatures without crystallization. Transient effects are shown to be unimportant under these conditions in this system. (3) The effect on glass formation of a non-equilibrium viscosity during the quench due to configurational freezing is evaluated by assuming a phenomenological model for the changing viscosity.

scholarly journals Evolution of collective motion in a model glass-forming liquid during physical aging

2013 ◽  
Vol 138 (12) ◽  
pp. 12A528 ◽  
Author(s):  
Amit Shavit ◽  
Jack F. Douglas ◽  
Robert A. Riggleman
Keyword(s):  
Physical Aging ◽  
Collective Motion ◽  
Glass Forming ◽  
Model Glass

Influence of Backbone Rigidity on Nanoscale Confinement Effects in Model Glass-Forming Polymers

2013 ◽  
Vol 46 (12) ◽  
pp. 5044-5052 ◽  
Author(s):  
Amit Shavit ◽  
Robert A. Riggleman
Keyword(s):  
Confinement Effects ◽  
Glass Forming ◽  
Model Glass

scholarly journals Crossover to potential energy landscape dominated dynamics in a model glass-forming liquid

2000 ◽  
Vol 112 (22) ◽  
pp. 9834-9840 ◽  
Author(s):  
Thomas B. Schrøder ◽  
Srikanth Sastry ◽  
Jeppe C. Dyre ◽  
Sharon C. Glotzer
Keyword(s):  
Potential Energy ◽  
Energy Landscape ◽  
Glass Forming ◽  
Model Glass ◽  
Potential Energy Landscape

scholarly journals Asymmetric crystallization during cooling and heating in model glass-forming systems

2015 ◽  
Vol 91 (3) ◽  
Author(s):  
Minglei Wang ◽  
Kai Zhang ◽  
Zhusong Li ◽  
Yanhui Liu ◽  
Jan Schroers ◽  
...  
Keyword(s):  
Glass Forming ◽  
Model Glass

scholarly journals Energy Renormalization Method for the Coarse-Graining of Polymer Viscoelasticity

2018 ◽  
Vol 51 (10) ◽  
pp. 3818-3827 ◽  
Author(s):  
Jake Song ◽  
David D. Hsu ◽  
Kenneth R. Shull ◽  
Frederick R. Phelan ◽  
Jack F. Douglas ◽  
...  
Keyword(s):  
Coarse Graining ◽  
Renormalization Method ◽  
Energy Renormalization ◽  
Polymer Viscoelasticity
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