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Crystals
Special Issues
Molecular Modeling in Crystals
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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) | Viewed by 7521

Special Issue Editor

Dr. Weber Marcus

E-Mail Website
Guest Editor
Zuse Institute Berlin (ZIB), Takustrasse 7, 14195 Berlin, Germany
Interests: computational drug design; physical chemistry; data science
Special Issues, Collections and Topics in MDPI journals

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 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. 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 2600 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 (3 papers)

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Research

10 pages, 1364 KiB  
Article
A New Anti-Alias Model of Ab Initio Calculations of the Generalized Stacking Fault Energy in Face-Centered Cubic Crystals
by Dawei Fan, Qingzhou Zhang, Touwen Fan, Mengdong He and Linghong Liu
Crystals 2023, 13(3), 461; https://doi.org/10.3390/cryst13030461 - 8 Mar 2023
Viewed by 1201
Abstract
The anti-alias model is an effective method to calculate the generalized stacking fault energy of the hexagonal close-packed crystals, but it has not been applied to the face-centered cubic crystals due to two different stacking faults occurring in the supercell during the sliding [...] Read more.
The anti-alias model is an effective method to calculate the generalized stacking fault energy of the hexagonal close-packed crystals, but it has not been applied to the face-centered cubic crystals due to two different stacking faults occurring in the supercell during the sliding process. Based on the symmetry of these two stacking faults and the existing single analytic formula of the generalized stacking fault energy, we successfully extend the anti-alias model to compute the generalized stacking fault energy of face-centered cubic crystals, and the common fcc metals Al, Ni, Ag and Cu are taken as specific examples to illustrate the computational details. Finally, the validity of the proposed model is verified by data comparison and analysis. It is suggested that the anti-alias model is a good choice for the researchers to obtain more accurate generalized stacking fault energy of face-centered cubic metals. Full article
(This article belongs to the Special Issue Molecular Modeling in Crystals)
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19 pages, 1789 KiB  
Article
Calculation for High Pressure Behaviour of Potential Solar Cell Materials Cu2FeSnS4 and Cu2MnSnS4
by Tim Küllmey, Miguel González, Eva M. Heppke and Beate Paulus
Crystals 2021, 11(2), 151; https://doi.org/10.3390/cryst11020151 - 2 Feb 2021
Cited by 1 | Viewed by 1808
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 [...] Read more.
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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10 pages, 1162 KiB  
Article
Effect of Choice of Solvent on Crystallization Pathway of Paracetamol: An Experimental and Theoretical Case Study
by Surahit Chewle, Franziska Emmerling and Marcus Weber
Crystals 2020, 10(12), 1107; https://doi.org/10.3390/cryst10121107 - 4 Dec 2020
Cited by 7 | Viewed by 4092
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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