The low temperature structure of ethylene monolayers physisorbed on the graphite basal plane

1988 ◽  
Vol 66 (4) ◽  
pp. 774-778 ◽  
Author(s):  
Michael A. Moller ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
Low Temperature ◽  
Basal Plane ◽  
Unit Cell ◽  
Graphite Surface ◽  
Intermolecular Potential ◽  
Temperature Structure ◽  
Low Density ◽  
Molecular Dynamics Calculations ◽  
Graphite Basal Plane

The low temperature structure of low density ethylene monolayers physisorbed on the graphite basal plane has been examined by molecular dynamics calculations with an intermolecular potential based on atom–atom interactions. The simulations predict that the ethylene molecules are arranged in a herringbone with a centered rectangular unit cell of dimensions 4.95 Å × 7.05 Å. In this structure, the molecular C=C axes are parallel to the surface, and are oriented at 60° angles from each other, while the molecular planes are tilted some 55° from the plane of the surface. The structure was found to be essentially independent of the assumed corrugation of the graphite surface.

Intermolecular interactions and the nature of orientational ordering in the solid fullerenes C 60 and C 70

1992 ◽  
Vol 341 (1661) ◽  
pp. 327-336 ◽  
Keyword(s):  
Molecular Dynamics ◽  
Low Temperature ◽  
Low Pressure ◽  
Intermolecular Potential ◽  
Temperature Phase ◽  
Temperature Structure ◽  
Rotator Phase ◽  
Wide Range ◽  
Orientational Ordering ◽  
Ordering Transition

We have proposed an intermolecular potential for C 60 molecules that not only reproduces the correct low-temperature structure, but also correlates a wide range of experimental properties, including the molecular reorientational time in the room-temperature rotator phase, the volume change at the orientational ordering transition, and the librational frequencies in the low-temperature phase. The low- pressure phases in solid C 70 have been explored using constant-pressure molecular dynamics and an intermolecular potential derived from one that gives an excellent account of the properties of solid C 60 . The molecular dynamics calculations predict three low-pressure phases: a high-temperature rotator phase, a partly ordered phase with trigonal symmetry, and an ordered monoclinic phase. The calculations on C 70 were carried out on a cluster of IBM RS/6000s, operating in parallel.

Molecular dynamics simulations of the diffusion of benzene sub-monolayer films on graphite basal plane surfaces

Carbon ◽  
2009 ◽  
Vol 47 (11) ◽  
pp. 2627-2639 ◽  
Author(s):  
Peter Fouquet ◽  
Mark R. Johnson ◽  
Holly Hedgeland ◽  
Andrew P. Jardine ◽  
John Ellis ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Basal Plane ◽  
Monolayer Films ◽  
Graphite Basal Plane ◽  
Dynamics Simulations

scholarly journals Achirality in the low temperature structure and lattice modes of tris(acetylacetonate)iron(iii)

2016 ◽  
Vol 45 (19) ◽  
pp. 8278-8283
Author(s):  
Thomas K. Ellis ◽  
Gordon J. Kearley ◽  
Ross O. Piltz ◽  
Upali A. Jayasooriya ◽  
John A. Stride
Keyword(s):  
Molecular Dynamics ◽  
Low Temperature ◽  
Neutron Scattering ◽  
Coordination Complex ◽  
Temperature Structure ◽  
Space Group ◽  
Flexible Ligand ◽  
Ligand Shell ◽  
Lattice Modes

The relatively ubiquitous mononuclear inorganic coordination complex tris(acetylaceonate) iron(iii) has been studied using neutron scattering techniques. The molecular dynamics are shown to be dominated by motions of the highly flexible ligand shell in a non-chiral space group.

A study of the low-temperature structure of SF6

1992 ◽  
Vol 202 (3-4) ◽  
Author(s):  
Lu Hua ◽  
G. Stuart Pawley
Keyword(s):  
Molecular Dynamics ◽  
Low Temperature ◽  
Molecular Dynamics Method ◽  
Temperature Structure ◽  
Array Processor ◽  
Distributed Array ◽  
Dynamics Method

AbstractThe stress-free molecular dynamics method has been carried out on a Distributed Array Processor (DAP) to study the phases of SF

scholarly journals An experimental and theoretical investigation of the C(1D) + D2 reaction

2017 ◽  
Vol 19 (1) ◽  
pp. 480-486 ◽  
Author(s):  
Kevin M. Hickson ◽  
Yury V. Suleimanov
Keyword(s):  
Molecular Dynamics ◽  
Low Temperature ◽  
Theoretical Investigation ◽  
Rate Constants ◽  
Molecular Dynamics Calculations ◽  
P Rate ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics

Rate constants derived from ring polymer molecular dynamics calculations confirm the validity of this method for studying low-temperature complex-forming reactions

Molecular dynamics study of the alloy (N2)67(Ar)29

1985 ◽  
Vol 63 (10) ◽  
pp. 1270-1273 ◽  
Author(s):  
Shuichi Nosé ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
Low Temperature ◽  
Angular Velocity ◽  
Power Spectrum ◽  
Structural Transition ◽  
Rotational Diffusion ◽  
Velocity Autocorrelation Function ◽  
Reorientational Motion ◽  
Velocity Autocorrelation ◽  
Molecular Dynamics Calculations

Molecular dynamics calculations are used to investigate the effect of isobaric cooling on the hexagonal alloy (N2)67(Ar)29. Particular attention is given to the behavior of the reorientational motion of the N2 molecules. No orientational or structural transition was found to accompany the cooling from 60 to 10 K at either P = 4 × 103 or P = 1 × 103 bar (1 bar = 100 kPa). However, the power spectrum of the angular-velocity autocorrelation function clearly reveals the freezing out of rotational diffusion at low temperature.

Differences in the Solid­State Structures of Single­Site and Ziegler ­Natta Linear Low­density Polyethylenes as Revealed by Molecular Dynam ics Simulation

2017 ◽  
Author(s):  
Fanny Yuen
Keyword(s):  
Molecular Structure ◽  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Low Temperature ◽  
Molecular Dynamics Simulations ◽  
Stem Length ◽  
Low Density ◽  
Dynamics Simulations ◽  
Experimental Findings ◽  
System Order

The correlations between molecular structure and mechanical properties of linear low ­density polyethylenes are introduced. The program, procedures and conditions for the molecular dynamics simulations of singlesite and Ziegler ­Natta linear low ­density polyethylenes are presented. Resulting structures of the two polymers formed after the low ­temperature equilibrations are illustrated. Findings with regards to system order, stem length, branch distribution and concentration of tie ­chains are discussed. The results are found to be consistent with experimental findings

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