(482e) Filling Molecular Enclosures Using a Spliced Soft-Core Potential with Simulated Annealing - Algorithm Development and Application to Ionic Liquids
AIChE Annual Meeting
2019
2019 AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Recent Advances in Molecular Simulation Methods II
Wednesday, November 13, 2019 - 9:00am to 9:15am
Determining the quantity, structure and dynamics of molecules in an
enclosure is nontrivial. Molecular dynamics can be
straightforwardly applied to perform these determinations, if the
initial molecular coordinates of the system are known. However, if
the enclosed molecules are disordered (e.g. liquid), it is not
possible to obtain initial molecular coordinates from experimental
techniques. In this work we demonstrate a new, accelerated
molecular dynamics simulation technique for filling molecular
enclosures using a new spliced soft-core potential and simulated
annealing. The presented spliced soft-core potential was developed
to accurately approximate the target hard-core potential while
remaining physically consistent. We have applied this technique to
filling a periodic, infinite carbon nanotube with ionic liquids,
and compared the results to experimental X-Ray scattering data.
This simulation technique is potentially applicable to any
molecular insertion simulations.
enclosure is nontrivial. Molecular dynamics can be
straightforwardly applied to perform these determinations, if the
initial molecular coordinates of the system are known. However, if
the enclosed molecules are disordered (e.g. liquid), it is not
possible to obtain initial molecular coordinates from experimental
techniques. In this work we demonstrate a new, accelerated
molecular dynamics simulation technique for filling molecular
enclosures using a new spliced soft-core potential and simulated
annealing. The presented spliced soft-core potential was developed
to accurately approximate the target hard-core potential while
remaining physically consistent. We have applied this technique to
filling a periodic, infinite carbon nanotube with ionic liquids,
and compared the results to experimental X-Ray scattering data.
This simulation technique is potentially applicable to any
molecular insertion simulations.
E.R. Meshot, A. Bernardi, R. Faller. “Spliced soft-core interaction
potential for filling small-scale enclosures in thermodynamic
integration simulations.†LLNL IPO IL-13400. U.S. Provisional
Application Serial. No. 62/820,146 (filed March 18, 2019)