scholarly journals Two-dimensional electronic–vibrational spectroscopy: Exploring the interplay of electrons and nuclei in excited state molecular dynamics

2021 ◽  
Vol 155 (2) ◽  
pp. 020901
Author(s):  
Eric A. Arsenault ◽  
Pallavi Bhattacharyya ◽  
Yusuke Yoneda ◽  
Graham R. Fleming
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Vibrational Spectroscopy ◽  
Two Dimensional

Mechanistic analysis of light-driven overcrowded alkene-based molecular motors by multiscale molecular simulations

2021 ◽  
Vol 23 (14) ◽  
pp. 8525-8540
Author(s):  
Mudong Feng ◽  
Michael K. Gilson
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Molecular Dynamics Simulations ◽  
Ground State ◽  
Molecular Motors ◽  
Motor Performance ◽  
Molecular Simulations ◽  
Mechanistic Analysis ◽  
Dynamics Simulations ◽  
Shed Light

Ground-state and excited-state molecular dynamics simulations shed light on the rotation mechanism of small, light-driven molecular motors and predict motor performance. How fast can they rotate; how much torque and power can they generate?

Molecular dynamics study of two dimensional and adsorbed microclusters

1980 ◽  
Vol 72 (8) ◽  
pp. 4562-4568 ◽  
Author(s):  
Mariana Weissmann ◽  
Norah V. Cohan
Keyword(s):  
Molecular Dynamics ◽  
Two Dimensional

Molecular Dynamics Simulations of Shock-Defect Interactions in Two-Dimensional Nonreactive Crystals

1992 ◽  
Vol 296 ◽  
Author(s):  
Robert S. Sinkovits ◽  
Lee Phillips ◽  
Elaine S. Oran ◽  
Jay P. Boris
Keyword(s):  
Molecular Dynamics ◽  
Hexagonal Lattice ◽  
Square Lattice ◽  
Two Dimensional ◽  
Connection Machine ◽  
Defect Sites ◽  
Principal Axes ◽  
Shock Motion ◽  
Defect Interactions ◽  
Dynamics Simulations

AbstractThe interactions of shocks with defects in two-dimensional square and hexagonal lattices of particles interacting through Lennard-Jones potentials are studied using molecular dynamics. In perfect lattices at zero temperature, shocks directed along one of the principal axes propagate through the crystal causing no permanent disruption. Vacancies, interstitials, and to a lesser degree, massive defects are all effective at converting directed shock motion into thermalized two-dimensional motion. Measures of lattice disruption quantitatively describe the effects of the different defects. The square lattice is unstable at nonzero temperatures, as shown by its tendency upon impact to reorganize into the lower-energy hexagonal state. This transition also occurs in the disordered region associated with the shock-defect interaction. The hexagonal lattice can be made arbitrarily stable even for shock-vacancy interactions through appropriate choice of potential parameters. In reactive crystals, these defect sites may be responsible for the onset of detonation. All calculations are performed using a program optimized for the massively parallel Connection Machine.

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