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Advances in Water Treatment Technologies—Molecular Perspectives and Principles

A special issue of Applied Sciences (ISSN 2076-3417). This special issue belongs to the section "Chemical and Molecular Sciences".

Deadline for manuscript submissions: closed (5 October 2021) | Viewed by 3163

Special Issue Editor


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Guest Editor
School of Chemical & Bioprocess Engineering, University College Dublin, Dublin 4, Ireland
Interests: clathrate hydrates; properties of water (bulk, and at nanoscale/biological/polymer surfaces and in heterogeneous environments); properties of ice (crystalline and amorphous); thermal conduction and other thermal properties, especially in water-containing structures; physical and chemical hydrogen storage, including reaction pathways and reversibility considerations; non-equilibrium MD (particularly in continuous or pulsed electric and electromagnetic fields)
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

With the great importance of addressing, and ultimately fulfilling, the UN Sustainable Development Goals this century, there is hardly a more important and essential-to-life one than the realisation of clean water, whether potable, for cleaning, or, importantly, crop cultivation, irrigation, and, indeed, land management. In this, the cleaning of polluted water for consent-to-discharge purposes is especially important, in terms of agricultural and industrial wastewater, for water-body eco-preservation.

This Special Issue focusses on fresh and original molecular perspectives and principles towards new aspects of water treatment chemistry, such as, inter alia, gas hydrates, plasma processes, and biological channels for salt removal and ionic flux control. It will appeal to molecular scientists to provide new microscopic insights into the performance of advanced water treatment systems with important novel approaches based on sound, detailed molecular perspectives.

Prof. Niall English
Guest Editor

Manuscript Submission Information

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. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short 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 thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Applied Sciences is an international peer-reviewed open access semimonthly 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 2400 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • clathrate hydrate
  • biological channels
  • plasma processes
  • water treatment

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Published Papers (1 paper)

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Research

10 pages, 2866 KiB  
Article
A DFTB-Based Molecular Dynamics Investigation of an Explicitly Solvated Anatase Nanoparticle
by Dáire O’Carroll and Niall J. English
Appl. Sci. 2022, 12(2), 780; https://doi.org/10.3390/app12020780 - 13 Jan 2022
Cited by 6 | Viewed by 2688
Abstract
We performed a self-consistent charge density functional tight-binding molecular dynamics (SCC DFTB-MD) simulation of an explicitly solvated anatase nanoparticle. From the 2 ps trajectory, we were able to calculate both dynamic and static properties, such as the energies of interaction and the formation [...] Read more.
We performed a self-consistent charge density functional tight-binding molecular dynamics (SCC DFTB-MD) simulation of an explicitly solvated anatase nanoparticle. From the 2 ps trajectory, we were able to calculate both dynamic and static properties, such as the energies of interaction and the formation of water layers at the surface, and compare them to the observed behaviour reported elsewhere. The high degree of agreement between our simulation and other sources, and the additional information gained from employing this methodology, highlights the oft-overlooked viability of DFTB-based methods for electronic structure calculations of large systems. Full article
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