Study of structural and dynamic properties of liquid phenyltrimethoxysilane

文献情報

出版日 2011-05-27

DOI 10.1039/C1CP20349E

インパクトファクター 3.676

著者

Khadga Karki, Arnulf Materny, Danilo Roccatano

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要旨

Herein, we present a combined experimental and computational study of liquid phenyltrimethoxysilane. A femtosecond time-resolved optical Kerr effect experiment has been performed to study the rotational diffusion of the molecule. A new all-atoms molecular model of the compound, based on the OPLS force field, has been developed to reproduce the rotational diffusion time constant and other physical and dynamic properties available in the literature. The density obtained from the simulations is 1074 ± 4 kg m−3, which is within 1% of the experimental value of 1062 kg m−3. The viscosity from the simulations is 1.6 ± 0.1 mPa s while the experimental value is 2.1 mPa s. The average bulk dipole moment of 1.8 ± 0.5 Debye obtained from the simulation matches the experimental value of 1.77 Debye. The average relative dielectric constant from the simulations is 3.86 ± 0.04, which is within 13% of the experimental value (4.4). The rotational diffusion time of the dipole moment obtained from the simulations is 20.39 ± 0.06 ps, which is in excellent agreement with the experimental value of 20 ± 1 ps obtained from our measurements. The new model has also been used to calculate structural and dynamic properties of the molecule not yet determined experimentally.

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.