The interaction of oligo(ethylene glycol) with water: Testing an atomistic force field for transferability

文献情報

出版日 2001-03-29

DOI 10.1039/B100097G

インパクトファクター 3.676

著者

Alexander J. Pertsin, Tomohiro Hayashi, Michael Grunze

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要旨

An atomistic force field fitted to ab initio MP2 level energies and geometries of 1,2-dimethoxyethane (EG1) and EG1–water complexes (D. Bedrov, M. Pekny and G. D. Smith, J. Phys. Chem. B, 1998, 102, 996) is tested for transferability to methoxy terminated tri(ethylene glycol) (EG3) and its complexes with water. The test is based on a comparison of the force field predictions for EG3 and EG3–water complexes with the respective results of recent ab initio calculations using density functional theory (DFT) (R. L. C. Wang, H. J. Kreuzer and M. Grunze, Phys. Chem. Chem. Phys., 2000, 2, 3613). The force field well reproduces the structure and stability sequence of EG3 and EG3–water conformers but yields noticeably higher EG3–water binding energies. Most of the difference in binding energy is associated with differences between the ab initio methods used in parametrization (MP2) and testing (DFT) of the force field. The agreement between the force field and ab initio DFT predictions can be improved by introducing an additional fitting parameter, like dielectric permittivity, which attenuates the electrostatic terms of the EG3–water potential.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

The interaction of oligo(ethylene glycol) with water: Testing an atomistic force field for transferability

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