Coupling and decoupling between translational and rotational dynamics in supercooled monodisperse soft Janus particles

Soft Matter ◽  
2019 ◽  
Vol 15 (16) ◽  
pp. 3343-3352 ◽  
Author(s):  
Qing-Zhi Zou ◽  
Zhan-Wei Li ◽  
You-Liang Zhu ◽  
Zhao-Yan Sun
Keyword(s):  
Rotational Dynamics ◽  
Janus Particles ◽  
Glassy Dynamics ◽  
Glass Forming ◽  
Dynamics Simulations

We perform dynamics simulations to investigate the translational and rotational glassy dynamics in a glass-forming liquid of monodisperse soft Janus particles.

scholarly journals Viscoelastic shear stress relaxation in two-dimensional glass-forming liquids

2019 ◽  
Vol 116 (6) ◽  
pp. 2015-2020 ◽  
Author(s):  
Elijah Flenner ◽  
Grzegorz Szamel
Keyword(s):  
Correlation Functions ◽  
Dynamic Modulus ◽  
Translational Motion ◽  
Two Dimensions ◽  
Three Dimensions ◽  
Viscoelastic Relaxation ◽  
Glassy Dynamics ◽  
Glass Forming ◽  
Characteristic Features ◽  
Dynamics Simulations

Translational dynamics of 2D glass-forming fluids is strongly influenced by soft, long-wavelength fluctuations first recognized by D. Mermin and H. Wagner. As a result of these fluctuations, characteristic features of glassy dynamics, such as plateaus in the mean-squared displacement and the self-intermediate scattering function, are absent in two dimensions. In contrast, Mermin–Wagner fluctuations do not influence orientational relaxation, and well-developed plateaus are observed in orientational correlation functions. It has been suggested that, by monitoring translational motion of particles relative to that of their neighbors, one can recover characteristic features of glassy dynamics and thus disentangle the Mermin–Wagner fluctuations from the 2D glass transition. Here we use molecular dynamics simulations to study viscoelastic relaxation in two and three dimensions. We find different behavior of the dynamic modulus below the onset of slow dynamics (determined by the orientational or cage-relative correlation functions) in two and three dimensions. The dynamic modulus for 2D supercooled fluids is more stretched than for 3D supercooled fluids and does not exhibit a plateau, which implies the absence of glassy viscoelastic relaxation. At lower temperatures, the 2D dynamic modulus starts exhibiting an intermediate time plateau and decays similarly to the 2D dynamic modulus. The differences in the glassy behavior of 2D and 3D glass-forming fluids parallel differences in the ordering scenarios in two and three dimensions.

Revisiting the Stokes–Einstein relation for glass-forming melts

2020 ◽  
Vol 22 (4) ◽  
pp. 2557-2565 ◽  
Author(s):  
Qi-Long Cao ◽  
Pan-Pan Wang ◽  
Duo-Hui Huang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Einstein Relation ◽  
Glass Forming ◽  
Dynamics Simulations

Molecular dynamics simulations of Ni36Zr64, Cu65Zr35 and Ni80Al20 were carried out over a broad range of temperature (900–3000 K) to investigate the Stokes–Einstein (SE) relation for glass-forming melts.

scholarly journals Molecular Rotational Dynamics in Mixed CH4–CO2 Hydrates: Insights from Molecular Dynamics Simulations

2019 ◽  
Vol 123 (43) ◽  
pp. 26251-26262
Author(s):  
Bernadette R. Cladek ◽  
S. Michelle Everett ◽  
Marshall T. McDonnell ◽  
Matthew G. Tucker ◽  
David J. Keffer ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Rotational Dynamics ◽  
Dynamics Simulations

scholarly journals Investigation of short-range structural order in Zr69.5Cu12Ni11Al7.5and Zr41.5Ti41.5Ni17glasses, using X-ray absorption spectroscopy andab initiomolecular dynamics simulations

2014 ◽  
Vol 21 (6) ◽  
pp. 1296-1304 ◽  
Author(s):  
Debdutta Lahiri ◽  
Surinder M. Sharma ◽  
Ashok K. Verma ◽  
B. Vishwanadh ◽  
G. K. Dey ◽  
...  
Keyword(s):  
Absorption Spectroscopy ◽  
Metallic Glasses ◽  
Short Range ◽  
Short Range Order ◽  
Relative Importance ◽  
Chemical Order ◽  
X Ray ◽  
Glass Forming ◽  
Dynamics Simulations ◽  
X Ray Absorption

Short-range order has been investigated in Zr69.5Cu12Ni11Al7.5and Zr41.5Ti41.5Ni17metallic glasses using X-ray absorption spectroscopy andab initiomolecular dynamics simulations. While both of these alloys are good glass formers, there is a difference in their glass-forming abilities (Zr41.5Ti41.5Ni17> Zr69.5Cu12Ni11Al7.5). This difference is explained by inciting the relative importance of strong chemical order, icosahedral content, cluster symmetry and configuration diversity.

Glass-forming region of the Ni–Nb–Ta ternary metal system determined directly from n-body potential through molecular dynamics simulations

2009 ◽  
Vol 24 (5) ◽  
pp. 1815-1819 ◽  
Author(s):  
Y. Dai ◽  
J.H. Li ◽  
X.L. Che ◽  
B.X. Liu
Keyword(s):  
Molecular Dynamics ◽  
Solid Solution ◽  
Molecular Dynamics Simulations ◽  
Crystalline Solid ◽  
Metal System ◽  
Glass Forming ◽  
Solution Models ◽  
Ternary Metal ◽  
Dynamics Simulations ◽  
Body Potential

An n-body Ni–Nb–Ta potential is constructed to conduct molecular dynamics simulations using 129 solid solution models with various compositions. Comparing the relative stability of solid solutions versus their disordered counterparts, simulations determine two critical solid-solubility lines, which define a region in the composition triangle. If an alloy is located inside the defined region, a disordered state is energetically favored; if it is located outside, a crystalline solid solution is preserved. The region is therefore named as the metallic glass-forming region.

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