Molecular dynamics study of response of liquid N,N-dimethylformamide to externally applied electric field using a polarizable force field.
journal contributionposted on 2014-01-28, 00:00 authored by Weimin Gao, Haitao Niu, Tong Lin, Xungai Wang, Lingxue KongLingxue Kong
The behavior of Liquid N,N-dimethylformamide subjected to a wide range of externally applied electric fields (from 0.001 V/nm to 1 V/nm) has been investigated through molecular dynamics simulation. To approach the objective the AMOEBA polarizable force field was extended to include the interaction of the external electric field with atomic partial charges and the contribution to the atomic polarization. The simulation results were evaluated with quantum mechanical calculations. The results from the present force field for the liquid at normal conditions were compared with the experimental and molecular dynamics results with non-polarizable and other polarizable force fields. The uniform external electric fields of higher than 0.01 V/nm have a significant effect on the structure of the liquid, which exhibits a variation in numerous properties, including molecular polarization, local cluster structure, rotation, alignment, energetics, and bulk thermodynamic and structural properties.
JournalJournal of Chemical Physics
Pagination1 - 12
PublisherAmerican Institute of Physics
LocationCollege Park, United States
Publication classificationC Journal article; C1 Refereed article in a scholarly journal
Copyright notice2014, The Authors
CategoriesNo categories selected
Science & TechnologyPhysical SciencesPhysics, Atomic, Molecular & ChemicalPhysicsINTERMOLECULAR POTENTIAL FUNCTIONPARTICLE MESH EWALDATOM POLARIZABILITIESDIELECTRIC-CONSTANTSCOMPUTER-SIMULATIONDIPOLE INTERACTIONN-METHYLACETAMIDEWATER MODELFORMAMIDEMIXTURESChemistry, PhysicalChemistrySIMULATIONDIPOLEAMIDESDIMETHYLFORMAMIDEELECTROSPUN