scholarly journals Parameter-free predictions of the viscoelastic response of glassy polymers from non-affine lattice dynamics

Soft Matter ◽  
2018 ◽  
Vol 14 (42) ◽  
pp. 8475-8482 ◽  
Author(s):  
Vladimir V. Palyulin ◽  
Christopher Ness ◽  
Rico Milkus ◽  
Robert M. Elder ◽  
Timothy W. Sirk ◽  
...  
Keyword(s):  
Finite Temperature ◽  
Lattice Dynamics ◽  
Normal Modes ◽  
Glassy Polymers ◽  
Internal Stresses ◽  
Viscoelastic Response ◽  
Viscoelastic Moduli ◽  
P Parameter ◽  
Instantaneous Normal Modes

Parameter-free predictions of viscoelastic moduli at finite temperature are obtained by accounting for internal stresses and instantaneous normal modes within athermal non-affine theory.

Vibrational dynamics of polyatomic molecules in solution: assignment, time evolution and mixing of instantaneous normal modes

2010 ◽  
Vol 128 (4-6) ◽  
pp. 769-782 ◽  
Author(s):  
Adrián Kalstein ◽  
Sebastián Fernández-Alberti ◽  
Adolfo Bastida ◽  
Miguel Angel Soler ◽  
Marwa H. Farag ◽  
...  
Keyword(s):  
Time Evolution ◽  
Normal Modes ◽  
Polyatomic Molecules ◽  
Vibrational Dynamics ◽  
Instantaneous Normal Modes

Local normal modes and lattice dynamics

2018 ◽  
Vol 124 (4) ◽  
pp. 045102 ◽  
Author(s):  
Seyed H. Nasrollahi ◽  
Dimitri D. Vvedensky
Keyword(s):  
Lattice Dynamics ◽  
Normal Modes

The Instantaneous Normal Modes of Liquids

1995 ◽  
Vol 28 (5) ◽  
pp. 201-207 ◽  
Author(s):  
Richard M. Stratt
Keyword(s):  
Normal Modes ◽  
Instantaneous Normal Modes

scholarly journals Analytic Computation of the Instantaneous Normal Modes Spectrum in Low-Density Liquids

1999 ◽  
Vol 83 (1) ◽  
pp. 108-111 ◽  
Author(s):  
Andrea Cavagna ◽  
Irene Giardina ◽  
Giorgio Parisi
Keyword(s):  
Normal Modes ◽  
Low Density ◽  
Analytic Computation ◽  
Instantaneous Normal Modes

Analysis of Heat Conduction in Silicon Using Molecular Dynamics Simulations

2006 ◽  
Author(s):  
Asegun S. Henry ◽  
Gang Chen
Keyword(s):  
Molecular Dynamics ◽  
Lattice Dynamics ◽  
Crystalline Silicon ◽  
Relaxation Times ◽  
Normal Modes ◽  
Md Simulations ◽  
Dynamics Simulations ◽  
Technological Significance ◽  
Fitting Parameters ◽  
Phonon Properties

Silicon's material properties, have been studied extensively because of its technological significance in a variety of industries, including microelectronics. Yet, questions surrounding the phonon relaxation times in silicon continue to linger.1,2 Previous theoretical works3-5 have generated qualitative expressions for phonon relaxation times, however these approaches require fitting parameters that cannot be determined reliably. This paper first discusses implementation issues associated with using the Green-Kubo method in molecular dynamics (MD) simulations. We compare various techniques used in similar works and discusses several implementation issues that have arisen in the literature. We then describe an alternative procedure for analyzing the normal modes of a crystal to extract phonon relaxation times. As an example material we study bulk crystalline silicon using equilibrium MD simulations and lattice dynamics. The environment dependent interatomic potential6 is used to model the interactions and frequency dependent phonon properties are extracted from the MD simulations.

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