Special Issue "Molecular Modeling in Crystals"

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Crystal Engineering".

Deadline for manuscript submissions: closed (31 January 2021).

Special Issue Editor

Dr. Weber Marcus
E-Mail Website
Guest Editor
Numerical Analysis and Modelling, Konrad-Zuse-Zentrum für Informationstechnik Berlin (ZIB), Takustraße 7, 14195 Berlin, Germany
Interests: computational drug design; molecular simulation; complex processes

Special Issue Information

Dear Colleagues,

Crystallization processes have long been a particular concern of research and industrial applications, e.g., in the production of drugs. Even though there have been many model approaches and helpful theoretical concepts for understanding crystallization processes in this field, many questions still remain unanswered today, for example: How can crystal forms be controlled by additives, by the composition of the solvents, or by physical action? Which molecular processes influence biomineralization? This Special Issue will focus on models that address the role and structure of individual molecules that capture small length and time scales but have a decisive influence on the macroscales of crystallization. We invite researchers to contribute to this Special Issue on Molecular Modeling which is intended to serve as a unique multidisciplinary forum covering broad aspects of science, technology, and application. We especially welcome contributions in which scientists from different disciplines develop general or specific models for the understanding and/or possible control of complex crystallization processes.

Dr. Weber Marcus
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 papers will be 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. Crystals is an international peer-reviewed open access monthly 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 1800 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

  • Molecular simulation of crystallization processes
  • Control of crystallization processes
  • Multicomponent systems, biomineralization
  • Combination of kinetic and thermodynamic models
  • Multiscale modeling of crystallization
  • Machine learning approaches

Published Papers (2 papers)

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Research

Article
Calculation for High Pressure Behaviour of Potential Solar Cell Materials Cu2FeSnS4 and Cu2MnSnS4
Crystals 2021, 11(2), 151; https://doi.org/10.3390/cryst11020151 - 02 Feb 2021
Viewed by 473
Abstract
Exploring alternatives to the Cu2ZnSnS4 kesterite solar cell absorber, we have calculated first principle enthalpies of different plausible structural models (kesterite, stannite, P4¯ and GeSb type) for Cu2FeSnS4 and Cu2MnSnS4 to identify low and high pressure phases. Due to the magnetic nature of Fe and Mn atoms we included a ferromagnetic (FM) and anti-ferromagnetic (AM) phase for each structural model. For Cu2FeSnS4 we predict the following transitions: P4¯ (AM) 16.3GPa GeSb type (AM) 23.0GPa GeSb type (FM). At the first transition the electronic structure changes from semi-conducting to metallic and remains metallic throughout the second transition. For Cu2MnSnS4, we predict a direct AM (kesterite) to FM (GeSb-type) transitions at somewhat lower pressure (12.1 GPa). The GeSb-type structure also shows metallic behaviour. Full article
(This article belongs to the Special Issue Molecular Modeling in Crystals)
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Article
Effect of Choice of Solvent on Crystallization Pathway of Paracetamol: An Experimental and Theoretical Case Study
Crystals 2020, 10(12), 1107; https://doi.org/10.3390/cryst10121107 - 04 Dec 2020
Viewed by 812
Abstract
The choice of solvents influences crystalline solid formed during the crystallization of active pharmaceutical ingredients (API). The underlying effects are not always well understood because of the complexity of the systems. Theoretical models are often insufficient to describe this phenomenon. In this study, [...] Read more.
The choice of solvents influences crystalline solid formed during the crystallization of active pharmaceutical ingredients (API). The underlying effects are not always well understood because of the complexity of the systems. Theoretical models are often insufficient to describe this phenomenon. In this study, the crystallization behavior of the model drug paracetamol in different solvents was studied based on experimental and molecular dynamics data. The crystallization process was followed in situ using time-resolved Raman spectroscopy. Molecular dynamics with simulated annealing algorithm was used for an atomistic understanding of the underlying processes. The experimental and theoretical data indicate that paracetamol molecules adopt a particular geometry in a given solvent predefining the crystallization of certain polymorphs. Full article
(This article belongs to the Special Issue Molecular Modeling in Crystals)
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