Constrained Density Functional Theory Molecular Dynamics Simulation of Deprotonation in Aqueous Silicic Acid-Reference-Cited by-同舟云学术

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Constrained Density Functional Theory Molecular Dynamics Simulation of Deprotonation in Aqueous Silicic Acid

Published:2020-08-28 Issue:38 Volume:124 Page:8323-8330
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Joutsuka Tatsuya¹^ORCID,Ando Koji²

Affiliation:

1. Institute of Quantum Beam Science, Graduate School of Science and Engineering, Ibaraki University, Hitachi 316-8511 Ibaraki, Japan

2. Department of Information and Sciences, Tokyo Womans Christian University, 2-6-1 Zenpukuji, Suginami-ku, Tokyo 167-8585, Japan

Funder

Nippon Sheet Glass Foundation for Materials Science and Engineering

Ministry of Education, Culture, Sports, Science and Technology

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.0c05096

Reference56 articles.

1. Ice sheets as a missing source of silica to the polar oceans

2. Modern Views on Desilicification: Biosilica and Abiotic Silica Dissolution in Natural and Artificial Environments

3. An overview of the fundamentals of the chemistry of silica with relevance to biosilicification and technological advances

4. Silicic acid condensation under the influence of water-soluble polymers: from biology to new materials

5. Polymerization of silicic acid. A review.

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2. Molecular Mechanism of Autodissociation in Liquid Water: Ab Initio Molecular Dynamics Simulations;The Journal of Physical Chemistry B;2022-06-11

3. Explorative study on the antibacterial effects of 3D-printed PMMA/nitrides composites;Materials & Design;2021-08

4. Efficient Free-energy Calculation of Proton Transfer by Constrained Density Functional Theory and Geometrically Restrained Molecular Dynamics Simulation;Chemistry Letters;2021-07-05

5. Facet Dependence of Photocatalytic Activity in Anatase TiO2: Combined Experimental and DFT Study;Bulletin of the Chemical Society of Japan;2021-01-15

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