Ab initio and metadynamics studies on the role of essential functional groups in biomineralization of calcium carbonate and environmental situations-Reference-Cited by-同舟云学术

Ab initio and metadynamics studies on the role of essential functional groups in biomineralization of calcium carbonate and environmental situations

Published:2014 Issue:48 Volume:16 Page:26843-26854
ISSN:1463-9076
Container-title:Phys. Chem. Chem. Phys.
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Saharay Moumita¹²³,Kirkpatrick R. James⁴⁵⁶

Affiliation:

1. Center for Modelling Simulation and Design

2. University of Hyderabad

3. Hyderabad 500046, India

4. College of Natural Science

5. Michigan State University

6. East Lansing, USA

Abstract

A computational study of the interaction of Ca²⁺ and CO₃²⁻ with functional groups relevant to CaCO₃ biomineralization and NOM to evaluate the structural environments, energetics of these interactions in small molecular clusters, changes in the vibrational frequencies due to ion-association, and the effects of solvation of the clusters in bulk water.

Funder

Science and Engineering Research Board

Basic Energy Sciences

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2014/CP/C4CP03904A

Reference65 articles.

1. Humic acids coagulation: influence of divalent cations

2. Characterization of Nanoparticles and Colloids in Aquatic Systems 1. Small Angle Neutron Scattering Investigations of Suwannee River Fulvic Acid Aggregates in Aqueous Solutions