Analysis of Parameter Values in the van der Waals and Platteeuw Theory for Methane Hydrates Using Monte Carlo Molecular Simulations

2012 ◽  
Vol 51 (27) ◽  
pp. 9419-9426 ◽  
Author(s):  
Srikanth Ravipati ◽  
Sudeep N. Punnathanam
Keyword(s):  
Monte Carlo ◽  
Van Der Waals ◽  
Molecular Simulations ◽  
Methane Hydrates ◽  
Parameter Values

Calculation of Chemical Potentials and Occupancies in Clathrate Hydrates through Monte Carlo Molecular Simulations

2013 ◽  
Vol 117 (36) ◽  
pp. 18549-18555 ◽  
Author(s):  
Srikanth Ravipati ◽  
Sudeep N. Punnathanam
Keyword(s):  
Monte Carlo ◽  
Molecular Simulations ◽  
Clathrate Hydrates ◽  
Chemical Potentials

scholarly journals Monte Carlo ice flow modeling projects a new stable configuration for Columbia Glacier, Alaska, by c. 2020

2012 ◽  
Vol 6 (2) ◽  
pp. 893-930 ◽  
Author(s):  
W. Colgan ◽  
W. T. Pfeffer ◽  
H. Rajaram ◽  
W. Abdalati
Keyword(s):  
Monte Carlo ◽  
Dynamic Equilibrium ◽  
Stable Configuration ◽  
Ice Flow ◽  
Wide Range ◽  
Ensemble Mean ◽  
Iceberg Calving ◽  
Calving Rate ◽  
Parameter Values

Abstract. Due to the abundance of observational datasets collected since the onset of its retreat (c. 1983), Columbia Glacier, Alaska, provides an exciting modeling target. We perform Monte Carlo simulations of the form and flow of Columbia Glacier, using a 1-D (depth-integrated) flowline model, over a wide range of parameter values and forcings. An ensemble filter is imposed following spin-up to ensure that only simulations which accurately reproduce observed pre-retreat glacier geometry are retained; all other simulations are discarded. The selected ensemble of simulations reasonably reproduces numerous highly transient post-retreat observed datasets with a minimum of parameterizations. The selected ensemble mean projection suggests that Columbia Glacier will achieve a new dynamic equilibrium (i.e. "stable") ice geometry c. 2020, by which time iceberg calving rate will have returned to approximately pre-retreat values. Comparison of the observed 1957 and 2007 glacier geometries with the projected 2100 glacier geometry suggests that, by 2007, Columbia Glacier had already discharged ∼83 % of its total sea level rise contribution expected by 2100. This case study therefore highlights the difficulties associated with the future extrapolation of observed glacier mass loss rates that are dominated by iceberg calving.

scholarly journals Molecular Simulations of CO2/CH4, CO2/N2 and N2/CH4 Binary Mixed Hydrates

2021 ◽  
Vol 83 (3) ◽  
pp. 372-378
Author(s):  
A. A. Sizova ◽  
S. A. Grintsevich ◽  
M. A. Kochurin ◽  
V. V. Sizov ◽  
E. N. Brodskaya
Keyword(s):  
Carbon Dioxide ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Gas Hydrates ◽  
Molecular Simulations ◽  
Gas Mixtures ◽  
Gas Mixture ◽  
Grand Canonical Monte Carlo ◽  
Multicomponent Gas ◽  
Grand Canonical

Abstract Grand canonical Monte Carlo simulations were performed to study the occupancy of structure I multicomponent gas hydrates by CO2/CH4, CO2/N2, and N2/CH4 binary gas mixtures with various compositions at a temperature of 270 K and pressures up to 70 atm. The presence of nitrogen in the gas mixture allows for an increase of both the hydrate framework selectivity to CO2 and the amount of carbon dioxide encapsulated in hydrate cages, as compared to the CO2/CH4 hydrate. Despite the selectivity to CH4 molecules demonstrated by N2/CH4 hydrate, nitrogen can compete with methane if the gas mixture contains at least 70% of N2.

scholarly journals Solution structure of macromolecules using small angle neutron scattering and molecular simulations

2020 ◽  
Vol 236 ◽  
pp. 03003
Author(s):  
Jayesh S. Bhatt
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Neutron Scattering ◽  
Small Angle ◽  
Small Angle Neutron Scattering ◽  
Solution Structure ◽  
Molecular Simulations ◽  
Liquid Solution ◽  
Scattering Data ◽  
Monte Carlo Techniques

An introductory account of using molecular simulations to deduce solution structure of macromolecules using small angle neutron scattering data is presented for biologists. The presence of a liquid solution provides mobility to the molecules, making it difficult to pin down their structure. Here a simple introduction to molecular dynamics and Monte Carlo techniques is followed by a recipe to use the output of the simulations along with the scattering data in order to infer the structure of macromolecules when they are placed in a liquid solution. Some practical issues to be watched for are also highlighted.

scholarly journals Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions

2014 ◽  
Vol 10 (8) ◽  
pp. 3417-3422 ◽  
Author(s):  
Anouar Benali ◽  
Luke Shulenburger ◽  
Nichols A. Romero ◽  
Jeongnim Kim ◽  
O. Anatole von Lilienfeld
Keyword(s):  
Monte Carlo ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Diffusion Monte Carlo

scholarly journals Monte Carlo Simulation Approach to Internal Partition Functions for van der Waals Molecules

1999 ◽  
Vol 103 (41) ◽  
pp. 8303-8308 ◽  
Author(s):  
A. Riganelli ◽  
W. Wang ◽  
A. J. C. Varandas
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Van Der Waals ◽  
Partition Functions ◽  
Simulation Approach ◽  
Van Der Waals Molecules ◽  
Internal Partition

scholarly journals Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods

2014 ◽  
Vol 10 (12) ◽  
pp. 5318-5323 ◽  
Author(s):  
P. Ganesh ◽  
Jeongnim Kim ◽  
Changwon Park ◽  
Mina Yoon ◽  
Fernando A. Reboredo ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Quantum Monte Carlo ◽  
Density Functional ◽  
Van Der Waals ◽  
Density Functional Methods ◽  
Functional Methods ◽  
And Diffusion
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