MCCCS Towhee: a tool for Monte Carlo molecular simulation

Martin, Marcus G.

doi:10.1080/08927022.2013.828208

Cited by 278 publications

(187 citation statements)

References 156 publications

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“…Gas Adsorption Simulation. We used Grand Canonical Monte Carlo (GCMC) as implemented in the MCCCS Towhee code 20 to characterize adsorption properties of the above models. First, we obtained the chemical potential as a function of pressure of different gases at relevant temperatures using particle insertion.…”

Section: Methodsmentioning

confidence: 99%

Response to Extreme Temperatures of Mesoporous Silica MCM-41: Porous Structure Transformation Simulation and Modification of Gas Adsorption Properties

Zhang¹,

Pérez-Page²,

Guan³

et al. 2016

Langmuir

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Molecular dynamics (MD) and Monte Carlo (MC) simulations were applied together for the first time to reveal the porous structure transformation mechanisms of mesoporous silica MCM-41 subjected to temperatures up to 2885 K. Silica was experimentally characterized to inform the models and enable prediction of changes in gas adsorption/separation properties. MD simulations suggest that the pore closure process is activated by a collective diffusion of matrix atoms into the porous region, accompanied by bond reformation at the surface. Degradation is kinetically limited, such that complete pore closure is postponed at high heating rates. We experimentally observe decreased gas adsorption with increasing temperature in mesoporous silica heated at fixed rates, due to pore closure and structural degradation consistent with simulation predictions. Applying the Kissinger equation, we find a strong correlation between the simulated pore collapse temperatures and the experimental values which implies an activation energy of 416 ± 17 kJ/mol for pore closure. MC simulations give the adsorption and selectivity for thermally treated MCM-41, for N 2 , Ar, Kr, and Xe at room temperature within the 1−10 000 kPa pressure range. Relative to pristine MCM-41, we observe that increased surface roughness due to decreasing pore size amplifies the difference of the absolute adsorption amount differently for different adsorbate molecules. In particular, we find that adsorption of strongly interacting molecules can be enhanced in the low-pressure region while adsorption of weakly interacting molecules is inhibited. This then results in higher selectivity in binary mixture adsorption in mesoporous silica.

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Section: Methodsmentioning

confidence: 99%

Response to Extreme Temperatures of Mesoporous Silica MCM-41: Porous Structure Transformation Simulation and Modification of Gas Adsorption Properties

Zhang¹,

Pérez-Page²,

Guan³

et al. 2016

Langmuir

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“…MC simulations were performed with the MCCCS (Monte Carlo for Complex Chemical Systems) Towhee computer program [45] and MD simulations with the LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) [46,47] software. There are several reasons for this.…”

Section: Simulation Methodsmentioning

confidence: 99%

Molecular modelling of oxygen and water permeation in polyethylene

Börjesson

Erdtman

Ahlström

et al. 2013

Polymer

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Abstract:Monte Carlo and molecular dynamics simulations were performed to calculate solubility, S, and diffusion, D, coefficients of oxygen and water in polyethylene, and to obtain a molecular-level understanding of the diffusion mechanism. The permeation coefficient, P, was calculated from the product of S and D. The AMBER force field, which yields the correct polymer densities under the conditions studied, was used for the simulations, and it was observed that the results were not sensitive to the inclusion of atomic charges in the force field. The simulated S for oxygen and water are higher and lower than experimental data, respectively. The calculated diffusion coefficients are in good agreement with experimental data. Possible reasons for the discrepancy in the simulated and experimental solubilities, which results in discrepancies in the permeation coefficients, are discussed. The diffusion of both penetrants occurs mainly by large amplitude, infrequent jumps of the molecules through the polymer matrix.

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“…With this type of modelling, the experimental results are well reproduced. The snapshots from the simulation (Figure 3) explain the ortho-selectivity: because ortho-xylene is Line, experimental data taken from the NIST database [11]; closed symbols, previous simulation data of Martin and Siepmann [12,13] using the Towhee code [14], open symbols, this work using RASPA. The order of the data from top-to-bottom is the same as the order in the legend.…”

Section: Adsorption In the Npt Gibbs Ensemblementioning

confidence: 99%

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

Dubbeldam

Calero

Ellis

et al. 2015

Molecular Simulation

1,569

1,529

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A new software package, RASPA, for simulating adsorption and diffusion of molecules in flexible nanoporous materials is presented. The code implements the latest state-of-the-art algorithms for molecular dynamics and Monte Carlo (MC) in various ensembles including symplectic/measure-preserving integrators, Ewald summation, configurational-bias MC, continuous fractional component MC, reactive MC and Baker's minimisation. We show example applications of RASPA in computing coexistence properties, adsorption isotherms for single and multiple components, self-and collective diffusivities, reaction systems and visualisation. The software is released under the GNU General Public License.

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MCCCS Towhee: a tool for Monte Carlo molecular simulation

Cited by 278 publications

References 156 publications

Response to Extreme Temperatures of Mesoporous Silica MCM-41: Porous Structure Transformation Simulation and Modification of Gas Adsorption Properties

Response to Extreme Temperatures of Mesoporous Silica MCM-41: Porous Structure Transformation Simulation and Modification of Gas Adsorption Properties

Molecular modelling of oxygen and water permeation in polyethylene

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

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