Structure and dynamics of molecular clusters: diagnostic criteria in Monte Carlo computations

1991 ◽  
Vol 95 (17) ◽  
pp. 6481-6487 ◽  
Author(s):  
Lawrence S. Bartell ◽  
Frederic J. Dulles ◽  
Borjing Chuko
Keyword(s):  
Monte Carlo ◽  
Diagnostic Criteria ◽  
Molecular Clusters ◽  
Structure And Dynamics

Monte Carlo simulation of chlorine adsorbed on graphite

1988 ◽  
Vol 66 (4) ◽  
pp. 955-962 ◽  
Author(s):  
Soong-Hyuck Suh ◽  
Seamus F. O'Shea
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Basal Plane ◽  
Thermodynamic Data ◽  
Molecular Chlorine ◽  
Monte Carlo Calculations ◽  
Structure And Dynamics ◽  
Wide Range ◽  
Do So ◽  
Molecule Surface

Monte Carlo calculations are reported for patches of molecular chlorine adsorbed on the basal plane of graphite. A variety of combinations of intermolecular and molecule–surface potentials have been tested, and the resulting structural predictions cover a wide range of behaviour. None of the combinations employed here can explain the recent experimental observations, but it is clear that at least some could be adjusted to do so. However, the lack of thermodynamic data concerning the interaction between the molecules and the surface presents a major obstacle. Further experiments which give information about the energetics of the system are needed before a definitive account of the structure and dynamics can be given.

scholarly journals Sorption, Structure and Dynamics of CO2 and Ethane in Silicalite at High Pressure: A Combined Monte Carlo and Molecular Dynamics Simulation Study

Molecules ◽  
2018 ◽  
Vol 24 (1) ◽  
pp. 99 ◽  
Author(s):  
Siddharth Gautam ◽  
Tingting Liu ◽  
David Cole
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Time Scales ◽  
Rotational Motion ◽  
High Pressures ◽  
Sorption Isotherms ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Structure And Dynamics ◽  
Low Pressures

Silicalite is an important nanoporous material that finds applications in several industries, including gas separation and catalysis. While the sorption, structure, and dynamics of several molecules confined in the pores of silicalite have been reported, most of these studies have been restricted to low pressures. Here we report a comparative study of sorption, structure, and dynamics of CO2 and ethane in silicalite at high pressures (up to 100 bar) using a combination of Monte Carlo (MC) and molecular dynamics (MD) simulations. The behavior of the two fluids is studied in terms of the simulated sorption isotherms, the positional and orientational distribution of sorbed molecules in silicalite, and their translational diffusion, vibrational spectra, and rotational motion. Both CO2 and ethane are found to exhibit orientational ordering in silicalite pores; however, at high pressures, while CO2 prefers to reside in the channel intersections, ethane molecules reside mostly in the sinusoidal channels. While CO2 exhibits a higher self-diffusion coefficient than ethane at low pressures, at high pressures, it becomes slower than ethane. Both CO2 and ethane exhibit rotational motion at two time scales. At both time scales, the rotational motion of ethane is faster. The differences observed here in the behavior of CO2 and ethane in silicalite pores can be seen as a consequence of an interplay of the kinetic diameter of the two molecules and the quadrupole moment of CO2.

Molecular Clusters:  Structure and Dynamics of Weakly Bound Systems

1996 ◽  
Vol 100 (31) ◽  
pp. 12945-12959 ◽  
Author(s):  
Zlatko Bačić ◽  
Roger E. Miller
Keyword(s):  
Molecular Clusters ◽  
Weakly Bound ◽  
Structure And Dynamics

Solution structure and dynamics of DNA topoisomers: Dynamic light scattering studies and Monte Carlo simulations

Biopolymers ◽  
1994 ◽  
Vol 34 (5) ◽  
pp. 639-646 ◽  
Author(s):  
J�rg Langowski ◽  
Ulrike Kapp ◽  
Konstantin Klenin ◽  
Alexander Vologodskii
Keyword(s):  
Monte Carlo ◽  
Light Scattering ◽  
Dynamic Light Scattering ◽  
Monte Carlo Simulations ◽  
Solution Structure ◽  
Structure And Dynamics
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