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Non-equilibrium molecular dynamics of steady-state fluid transport through a 2D membrane driven by a concentration gradient: simulation files

Adelaide University
Huang, David
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ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2FANDS&rft_id=info:doi10.25909/17139593.v2&rft.title=Non-equilibrium molecular dynamics of steady-state fluid transport through a 2D membrane driven by a concentration gradient: simulation files&rft.identifier=10.25909/17139593.v2&rft.publisher=The University of Adelaide&rft.description=Moltemplate input scripts for creating the initial simulation configurations and sample LAMMPS input scripts for running each type of molecular dynamics simulation in the study Non-equilibrium molecular dynamics of steady-state fluid transport through a 2D membrane driven by a concentration gradientVersion 2 corrects minor errors in comments in lj-2d-nemd-dc-dp.in and lj-2d-nemd-dp.in describing setting the solute mole fraction in the low and high reservoirs. These changes do not affect any of the commands in the input scripts.These files are associated with the following paper: D.J. Rankin, D.M. Huang, J. Chem. Phys. 159, 214705 (2023), https://doi.org/10.1063/5.0178576&rft.creator=Huang, David &rft.edition=2&rft_rights= https://creativecommons.org/licenses/by/4.0/&rft_subject=Soft condensed matter&rft_subject=Statistical mechanics in chemistry&rft_subject=Transport properties and non-equilibrium processes&rft_subject=nanofluidics&rft_subject=2D materials&rft_subject=membranes&rft_subject=fluid transport&rft_subject=molecular dynamics simulations&rft_subject=liquid mixtures&rft.type=Computer Program&rft.language=English Access the software
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Moltemplate input scripts for creating the initial simulation configurations and sample LAMMPS input scripts for running each type of molecular dynamics simulation in the study "Non-equilibrium molecular dynamics of steady-state fluid transport through a 2D membrane driven by a concentration gradient"

Version 2 corrects minor errors in comments in lj-2d-nemd-dc-dp.in and lj-2d-nemd-dp.in describing setting the solute mole fraction in the low and high reservoirs. These changes do not affect any of the commands in the input scripts.

These files are associated with the following paper: D.J. Rankin, D.M. Huang, J. Chem. Phys. 159, 214705 (2023), https://doi.org/10.1063/5.0178576

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Subjects
2D materials | Soft condensed matter | Statistical mechanics in chemistry | Transport properties and non-equilibrium processes | fluid transport | liquid mixtures | membranes | molecular dynamics simulations | nanofluidics |

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Identifiers
ACN 633 798 857