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Multiscale Computer Modeling of Materials: From Atomic Structure to Systems

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Materials Chemistry".

Deadline for manuscript submissions: closed (30 September 2021) | Viewed by 5040

Special Issue Editors

NEST, Istituto Nanoscienze CNR and Scuola Normale Superiore, Piazza San Silvestro, 12, 56127 Pisa, Italy
Interests: multi scale simulations of biological systems and advanced materials
Special Issues, Collections and Topics in MDPI journals
Consiglio Nazionale delle Ricerche-Istituto Nanoscienze (CNR-NANO) and Scuola Normale Superiore of Pisa at NEST, Piazza San Silvestro 12, 56127 Pisa, Italy
Interests: theoretical and computational chemistry; molecular modeling; quantum and classical molecular dynamics simulations; advanced sampling techniques; reaction mechanism; soft matter; materials science; (bio)molecules/inorganic-surfaces interactions
Dipartimento di Ingegneria dell’Informazione, Università di Pisa, via Caruso 16, 56122 Pisa, Italy

Special Issue Information

Dear Colleagues,

For the first time in Earth’s history, the impact of humankind has reached such a high level that it has led to the definition of a new geological era, called the Anthropocene. Optimistically, one can recognize humanity’s ability to colonize and interconnect all the terrestrial (and possibly extraterrestrial) environments; on the other hand, the profound climate change, environmental pollution, and pauperization of natural resources generated by this condition are apparent.

The newly arising challenges caused by human technology must therefore be faced using a high-tech approach. In this context, the engineering of new materials with tailored properties is the most active frontier. Smart materials are ubiquitously needed. To mention a few examples: the constantly increasing urgent need for clean water calls for highly specific and efficient membranes; nanoporous materials capable of selectively trapping specific gases are required to sequester CO2 to try re-balancing the carbon cycle, or to trap H2 or electrolytes to build efficient chemical or electrochemical energy storage systems; nanostructured materials are of fundamental importance for a new era in the medicine and biology; renewable energy sources such as photovoltaics are clearly the correct direction to move in in order to satisfy increasing energy requirements, calling for materials to optimize the efficiency of cells; improving the velocity, response, and efficiency of electronic and opto-electronic systems is the challenge in a near future dominated by 5G technologies, which will possibly be wearable and bio-compatible; new materials for nano-opto-electronic devices are also required in augmented reality and artificial intelligence, and for the development of quantum computation; finally, the exploration of outer space requires materials resistant to extreme temperatures, vacuum, and radiation.

Material scientists are now required to predict, design, and tailor material properties to give indications for their production and illustrate their integration into devices or biological systems. Toward this aim, computer modeling has become an essential tool. Specifically, the multi-scale approach is needed: because the time and space scales span about 10 orders of magnitude (from sub-atomic to macroscopic), several different modeling approaches must be used. The evaluation of the chemical and electronic properties of materials requires ab initio calculations, while vibrational, mechanical, and diffusional properties call into play the use of empirical force fields and classical dynamics, possibly coupled to coarse-grained representations of parts of the system; the continuum representation of layers coupled to finite differences approaches and fluid dynamics diffusional equations can be considered the upper limit of the coarsening in the representation of the system. Numerical simulations are the only approach able to provide relevant information on the potential performance of electronic devices based on novel materials. Mainstream silicon technology is indeed facing limitations in terms of scalability and power consumption, so new materials and new device concepts need to be investigated in order to keep the pace of obtaining devices with consistently improving performance, to be further integrated in circuits and electronic systems.

This Special Issue is aimed at covering the recent progress in material and device modeling and design, ideally covering all the methods and strategies across scales from atomistic to macroscopic (e.g., electronic circuits and bio-molecular systems). Contributions can be full research articles, short communications, or reviews focusing on (but not restricted to) one or more of the following aspects:

  • QM or MM calculations, even combined;
  • Atomistic or coarse-grained simulations, even combined;
  • Device transport simulations;
  • Modeling of materials’ structural, mechanical, optical, electronic, and chemical properties;
  • Predicting new exotic properties of materials (spintronics, magnetronics, thermo-electronics, quantum electronics) and carrier transport mechanisms;
  • Computer-aided optimization of materials for sorting, adsorption, and storage of gases, liquids, and electrolytes;
  • Modeling materials synthesis and production;
  • Modeling interactions between materials and biological systems and their applications;
  • Modeling 2D and 3D materials, analogies, differences, and challenges.


Prof. Valentina Tozzini
Prof. Luca Bellucci
Prof. Gianluca Fiori
Guest Editors

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. Molecules 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 2700 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

  • multiscale modeling
  • material design
  • device design
  • high-tech applications
  • bio-medical applications

Published Papers (2 papers)

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19 pages, 3040 KiB  
Article
Thermoelectric Properties of InA Nanowires from Full-Band Atomistic Simulations
by Damiano Archetti and Neophytos Neophytou
Molecules 2020, 25(22), 5350; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules25225350 - 16 Nov 2020
Cited by 2 | Viewed by 1837
Abstract
In this work we theoretically explore the effect of dimensionality on the thermoelectric power factor of indium arsenide (InA) nanowires by coupling atomistic tight-binding calculations to the Linearized Boltzmann transport formalism. We consider nanowires with diameters from 40 nm (bulk-like) down to 3 [...] Read more.
In this work we theoretically explore the effect of dimensionality on the thermoelectric power factor of indium arsenide (InA) nanowires by coupling atomistic tight-binding calculations to the Linearized Boltzmann transport formalism. We consider nanowires with diameters from 40 nm (bulk-like) down to 3 nm close to one-dimensional (1D), which allows for the proper exploration of the power factor within a unified large-scale atomistic description across a large diameter range. We find that as the diameter of the nanowires is reduced below d < 10 nm, the Seebeck coefficient increases substantially, as a consequence of strong subband quantization. Under phonon-limited scattering conditions, a considerable improvement of ~6× in the power factor is observed around d = 10 nm. The introduction of surface roughness scattering in the calculation reduces this power factor improvement to ~2×. As the diameter is decreased to d = 3 nm, the power factor is diminished. Our results show that, although low effective mass materials such as InAs can reach low-dimensional behavior at larger diameters and demonstrate significant thermoelectric power factor improvements, surface roughness is also stronger at larger diameters, which takes most of the anticipated power factor advantages away. However, the power factor improvement that can be observed around d = 10 nm could prove to be beneficial as both the Lorenz number and the phonon thermal conductivity are reduced at that diameter. Thus, this work, by using large-scale full-band simulations that span the corresponding length scales, clarifies properly the reasons behind power factor improvements (or degradations) in low-dimensional materials. The elaborate computational method presented can serve as a platform to develop similar schemes for two-dimensional (2D) and three-dimensional (3D) material electronic structures. Full article
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14 pages, 1044 KiB  
Article
High-Throughput Computational Search for Half-Metallic Oxides
by Laalitha S. I. Liyanage, Jagoda Sławińska, Priya Gopal, Stefano Curtarolo, Marco Fornari and Marco Buongiorno Nardelli
Molecules 2020, 25(9), 2010; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules25092010 - 25 Apr 2020
Cited by 1 | Viewed by 2663
Abstract
Half metals are a peculiar class of ferromagnets that have a metallic density of states at the Fermi level in one spin channel and simultaneous semiconducting or insulating properties in the opposite one. Even though they are very desirable for spintronics applications, identification [...] Read more.
Half metals are a peculiar class of ferromagnets that have a metallic density of states at the Fermi level in one spin channel and simultaneous semiconducting or insulating properties in the opposite one. Even though they are very desirable for spintronics applications, identification of robust half-metallic materials is by no means an easy task. Because their unusual electronic structures emerge from subtleties in the hybridization of the orbitals, there is no simple rule which permits to select a priori suitable candidate materials. Here, we have conducted a high-throughput computational search for half-metallic compounds. The analysis of calculated electronic properties of thousands of materials from the inorganic crystal structure database allowed us to identify potential half metals. Remarkably, we have found over two-hundred strong half-metallic oxides; several of them have never been reported before. Considering the fact that oxides represent an important class of prospective spintronics materials, we have discussed them in further detail. In particular, they have been classified in different families based on the number of elements, structural formula, and distribution of density of states in the spin channels. We are convinced that such a framework can help to design rules for the exploration of a vaster chemical space and enable the discovery of novel half-metallic oxides with properties on demand. Full article
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