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Computational Approaches in Materials Science

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Materials Science".

Deadline for manuscript submissions: closed (20 October 2019) | Viewed by 4896

Special Issue Editors


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Guest Editor
Department of Chemistry, University of Coimbra, Coimbra, Portugal
Interests: molecular simulation; polymers; polyelectrolytes; computational chemistry; delivery systems
Special Issues, Collections and Topics in MDPI journals

E-Mail Website
Guest Editor
Coimbra Chemistry Centre, Institute of Molecular Sciences (IMS), Faculty of Sciences and Technology, University of Coimbra, 3004-535 Coimbra, Portugal
Interests: computational chemistry; bio-inspired systems; molecular dynamics; Monte Carlo simulations; modelling
Special Issues, Collections and Topics in MDPI journals

E-Mail Website
Guest Editor
Coimbra Chemistry Centre, Institute of Molecular Sciences (IMS), Faculty of Sciences and Technology, University of Coimbra, 3004-535 Coimbra, Portugal
Interests: computational chemistry; molecular dynamics; modelling; machine learning; artificial intelligence
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The computational design and characterization of materials for innovative applications, including drug/gene delivery, sensing, environmental remediation, and energy, are currently a fertile ground for research at different scales. Simulation and modeling are introduced to provide new insights into the electronic, atomic, and molecular structure of such materials, unveiling respective properties, interaction patterns, and related phenomena. Strategies based on machine-learning-oriented designs, which allow for the prediction of optimal conditions and structure–property relationships of new materials, are also relevant.

This Special Issue covers recent research topics and review articles on the development and application of computational and theoretical approaches in the design and rationalization of advanced materials, including synthetic and biopolymers and other organic and inorganic components. Original research works or timely reviews privileging theoretical studies or engaging the combination with an experimental part are welcome. Topics include but are not limited to the development and validation of modeling and simulation procedures (atomistic and coarse-grained); quantum, ab-initio, and molecular dynamics; ab-initio and semi-empirical methods; density functional theory; quantum mechanics/molecular mechanics; prediction methods for macromolecular structures; and dynamics and machine-learning approaches.

Prof. Alberto A. C. C. Pais
Dr. Sandra S. C. C. Nunes
Dr. Tânia F. G. G. Cova
Guest Editors

Manuscript Submission Information

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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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

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Keywords

  • Computational chemistry
  • Molecular simulation
  • Ab-initio methods
  • DFT
  • Supramolecular chemistry
  • Surface chemistry
  • Drug delivery
  • Sensing
  • Remediation
  • Solid state

Published Papers (2 papers)

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Research

36 pages, 1531 KiB  
Article
A New Relatively Simple Approach to Multipole Interactions in Either Spherical Harmonics or Cartesians, Suitable for Implementation into Ewald Sums
by Christian J. Burnham and Niall J. English
Int. J. Mol. Sci. 2020, 21(1), 277; https://doi.org/10.3390/ijms21010277 - 31 Dec 2019
Cited by 6 | Viewed by 2681
Abstract
We present a novel derivation of the multipole interaction (energies, forces and fields) in spherical harmonics, which results in an expression that is able to exactly reproduce the results of earlier Cartesian formulations. Our method follows the derivations of Smith (W. Smith, CCP5 [...] Read more.
We present a novel derivation of the multipole interaction (energies, forces and fields) in spherical harmonics, which results in an expression that is able to exactly reproduce the results of earlier Cartesian formulations. Our method follows the derivations of Smith (W. Smith, CCP5 Newsletter 1998, 46, 18.) and Lin (D. Lin, J. Chem. Phys. 2015, 143, 114115), who evaluate the Ewald sum for multipoles in Cartesian form, and then shows how the resulting expressions can be converted into spherical harmonics, where the conversion is performed by establishing a relation between an inner product on the space of symmetric traceless Cartesian tensors, and an inner product on the space of harmonic polynomials on the unit sphere. We also introduce a diagrammatic method for keeping track of the terms in the multipole interaction expression, such that the total electrostatic energy can be viewed as a ‘sum over diagrams’, and where the conversion to spherical harmonics is represented by ‘braiding’ subsets of Cartesian components together. For multipoles of maximum rank n, our algorithm is found to have scaling of n 3.7 vs. n 4.5 for our most optimised Cartesian implementation. Full article
(This article belongs to the Special Issue Computational Approaches in Materials Science)
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16 pages, 6310 KiB  
Article
Polyelectrolyte-Nanoplatelet Complexation: Is It Possible to Predict the State Diagram?
by Maria Jansson and Marie Skepö
Int. J. Mol. Sci. 2019, 20(24), 6217; https://doi.org/10.3390/ijms20246217 - 10 Dec 2019
Viewed by 1779
Abstract
The addition of polyelectrolytes (PEs) to suspensions of charged colloids, such as nanoplatelets (NPs), is of great interest due to their specific feature of being either a stabilizing or a destabilizing agent. Here, the complexation between a PE and oppositely charged NPs is [...] Read more.
The addition of polyelectrolytes (PEs) to suspensions of charged colloids, such as nanoplatelets (NPs), is of great interest due to their specific feature of being either a stabilizing or a destabilizing agent. Here, the complexation between a PE and oppositely charged NPs is studied utilizing coarse-grained molecular dynamics simulations based on the continuum model. The complex formation is evaluated with respect to the stoichiometric charge-ratio within the system, as well as by the alternation of the chain properties. It is found that the formed complexes can possess either an extended or a compact shape. Moreover, it is observed that the chain can become overcharged by the oppositely charged NPs. With an increase in chain length, or a decrease in chain flexibility, the complex obtains a more extended shape, where the NPs are less tightly bound to the PE. The latter is also true when reducing the total charge of the chain by varying the linear charge density, whereas in this case, the chain contracts. With our coarse-grained model and molecular dynamics simulations, we are able to predict the composition and the shape of the formed complex and how it is affected by the characteristics of the chain. The take-home message is that the complexation between PEs and NPs results in a versatile and rich state diagram, which indeed is difficult to predict, and dependent on the properties of the chain and the model used. Thus, we propose that the present model can be a useful tool to achieve an understanding of the PE-NPs complexation, a system commonly used in industrial and in technological processes. Full article
(This article belongs to the Special Issue Computational Approaches in Materials Science)
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