Special Issue "Advances in Low-temperature Computational Mineralogy"
A special issue of Minerals (ISSN 2075-163X).
Deadline for manuscript submissions: closed (15 December 2013)
Prof. Dr. Udo Becker
Department of Earth and Environmental Sciences, University of Michigan, 1100 North University Avenue, 2534 CC Little, Ann Arbor, MI 48109-1005, USA
The aim of this special issue is to show the breadth and underlying theory of computational methods in low-temperature and environmental applications, with focus on the mineral-liquid interface. The roles of atomistic methods in this field are manifold, from supporting and analyzing experimental methods, to complementing these, and to provide information on the structure, thermodynamics, reaction mechanisms and kinetics, and physical properties of interface features that would be difficult to obtain otherwise. Not only the evolution of computer power but also the development of the careful design of software and, maybe most importantly, of models that are a good representation of larger-scale phenomena have helped for this discipline becoming a more and more important part in understanding low-temperature processes in a fundamental way. This has led to developing models that have a sound physicochemical basis and are less black-box oriented. We hope that this issue will be helpful to the experienced modeler as well as for graduate students that are new to the field in gaining a broad understanding of the opportunities in this field.
Prof. Dr. Udo Becker
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. Papers will be published continuously (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are refereed through a peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Minerals is an international peer-reviewed Open Access quarterly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 300 CHF (Swiss Francs). English correction and/or formatting fees of 250 CHF (Swiss Francs) will be charged in certain cases for those articles accepted for publication that require extensive additional formatting and/or English corrections.
- interface processes
- adsorption and desorption of aqueous species
- atomistic simulations
- crystal growth and dissolution
- redox processes
- thermodynamics; kinetics; and reaction mechanisms of low-temperature processes
Article: Quantum-Mechanical Methods for Quantifying Incorporation of Contaminants in Proximal Minerals
Minerals 2014, 4(3), 690-715; doi:10.3390/min4030690
Received: 7 March 2014; in revised form: 29 May 2014 / Accepted: 25 June 2014 / Published: 14 July 2014| PDF Full-text (2521 KB) | HTML Full-text | XML Full-text
Review: Interaction of Natural Organic Matter with Layered Minerals: Recent Developments in Computational Methods at the Nanoscale
Minerals 2014, 4(2), 519-540; doi:10.3390/min4020519
Received: 5 March 2014; in revised form: 3 May 2014 / Accepted: 14 May 2014 / Published: 6 June 2014| PDF Full-text (1331 KB) | HTML Full-text | XML Full-text
Review: Computational Redox Potential Predictions: Applications to Inorganic and Organic Aqueous Complexes, and Complexes Adsorbed to Mineral Surfaces
Minerals 2014, 4(2), 345-387; doi:10.3390/min4020345
Received: 11 February 2014; in revised form: 3 April 2014 / Accepted: 13 April 2014 / Published: 24 April 2014| PDF Full-text (689 KB) | HTML Full-text | XML Full-text
Article: Arsenic Adsorption onto Minerals: Connecting Experimental Observations with Density Functional Theory Calculations
Minerals 2014, 4(2), 208-240; doi:10.3390/min4020208
Received: 24 December 2013; in revised form: 25 February 2014 / Accepted: 6 March 2014 / Published: 27 March 2014| Cited by 1 | PDF Full-text (2333 KB) | HTML Full-text | XML Full-text
Article: Water Organization and Dynamics on Mineral Surfaces Interrogated by Graph Theoretical Analyses of Intermolecular Chemical Networks
Minerals 2014, 4(1), 118-129; doi:10.3390/min4010118
Received: 26 January 2014; in revised form: 19 February 2014 / Accepted: 19 February 2014 / Published: 4 March 2014| PDF Full-text (3077 KB) | HTML Full-text | XML Full-text | Supplementary Files
Article: A Density Functional Theory Study of the Adsorption of Benzene on Hematite (α-Fe2O3) Surfaces
Minerals 2014, 4(1), 89-115; doi:10.3390/min4010089
Received: 13 December 2013; in revised form: 20 January 2014 / Accepted: 31 January 2014 / Published: 14 February 2014| Cited by 1 | PDF Full-text (2524 KB) | HTML Full-text | XML Full-text
Last update: 12 July 2013