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Nanomaterials
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Advances in Computational Modeling and Simulation of Nanoscale Materials
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Advances in Computational Modeling and Simulation of Nanoscale Materials

A special issue of Nanomaterials (ISSN 2079-4991). This special issue belongs to the section "Theory and Simulation of Nanostructures".

Deadline for manuscript submissions: closed (31 December 2024) | Viewed by 2996

Special Issue Editor

Dr. Ali Ramazani

E-Mail Website
Guest Editor
Department of Mechanical Engineering, Massachusetts Institute of Technology (MIT), Cambridge, MA, USA
Interests: nanomaterials; interfaces; thermoelectrics; photovoltaics; phonovoltaics; multiscale modeling of materials; ML
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

This Special Issue aims to consider computational materials methods for the design and discovery of nanoscale materials across diverse applications, spanning electronics, optoelectronics, energy harvesting and storage and aerospace and ranging from cryogenic to moderate to extreme environments. It encompasses quantum computing, first-principle computations and atomistic simulations, as well as meso-, macro-, and multi-scale modeling. The focus extends to the integration of artificial intelligence, machine learning, and quantum machine learning methods. Research addressing the understanding and design of multifunctional nanomaterials in dimensions like 0D, 1D, 2D, thin films, heterostructures, moiré heterostructures, and interfaces is welcome. We invite submissions across a broad spectrum of studies dedicated to leveraging computational strategies for the design and discovery of nanoscale materials.

Dr. Ali Ramazani
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. Nanomaterials 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

  • computational material design and discovery
  • quantum computing
  • first-principle computations
  • atomistic simulations
  • meso-, macro-, and multi-scale modeling
  • machine learning
  • quantum machine learning
  • electronics
  • energy
  • aerospace applications
  • cryogenic environments
  • extreme environments

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Further information on MDPI's Special Issue policies can be found here.

Published Papers (3 papers)

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12 pages, 2367 KiB  
Article
First-Principles Calculations for Glycine Adsorption Dynamics and Surface-Enhanced Raman Spectroscopy on Diamond Surfaces
by Shiyang Sun, Chi Zhang, Peilun An, Pingping Xu, Wenxing Zhang, Yuan Ren, Xin Tan and Jinlong Yu
Nanomaterials 2025, 15(7), 502; https://doi.org/10.3390/nano15070502 - 27 Mar 2025
Viewed by 243
Abstract
Based on first-principles calculations, the stability of three adsorption configurations of glycine on the (100) surface of diamonds was studied, leading to an investigation into the surface-enhanced Raman scattering (SERS) effect of the diamond substrate. The results showed that the carboxyl-terminated adsorption configuration [...] Read more.
Based on first-principles calculations, the stability of three adsorption configurations of glycine on the (100) surface of diamonds was studied, leading to an investigation into the surface-enhanced Raman scattering (SERS) effect of the diamond substrate. The results showed that the carboxyl-terminated adsorption configuration (CAR) was the most stable and shortest interface distance compared to other configurations. This stability was primarily attributed to the formation of strong polar covalent bonds between the carboxyl O atoms and the surface C atoms of the (100) surface of diamonds. These results were further corroborated by first-principles molecular dynamics simulations. Within the temperature range of 300 to 500 K, the glycine molecules in the carboxyl-terminated adjacent-dimer phenyl-like (CAR) configuration exhibited only simple thermal vibrations with varying amplitudes. In contrast, the metastable ATO and carboxyl-terminated trans-dimer phenyl-like ring (CTR) configurations were observed to gradually transform into benzene-ring-like structures akin to the CAR configuration. After adsorption, the intensity of glycine’s characteristic peaks increased substantially, accompanied by a blue shift phenomenon. Notably, the characteristic peaks related to the carboxyl and amino groups exhibited the highest enhancement amplitude, exceeding 200 times, with an average enhancement amplitude exceeding 50 times. The diamond substrate, with its excellent adsorption properties and strong surface Raman spectroscopy characteristics, represents a highly promising candidate in the field of biomedicine. Full article
(This article belongs to the Special Issue Advances in Computational Modeling and Simulation of Nanoscale Materials)
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14 pages, 5001 KiB  
Article
Mechanical Properties of Polyethylene/Carbon Nanotube Composites from Coarse-Grained Simulations
by Daniela A. Damasceno, Keat Yung Hue, Caetano R. Miranda and Erich A. Müller
Nanomaterials 2025, 15(3), 200; https://doi.org/10.3390/nano15030200 - 27 Jan 2025
Viewed by 778
Abstract
Advanced nanocomposite membranes incorporate nanomaterials within a polymer matrix to augment the mechanical strength of the resultant product. Characterizing these membranes through molecular modeling necessitates specialized approaches to accurately capture the length scales, time scales, and structural complexities inherent in polymers. To address [...] Read more.
Advanced nanocomposite membranes incorporate nanomaterials within a polymer matrix to augment the mechanical strength of the resultant product. Characterizing these membranes through molecular modeling necessitates specialized approaches to accurately capture the length scales, time scales, and structural complexities inherent in polymers. To address these requirements, an efficient simulation protocol is proposed, utilizing coarse-grained (CG) molecular dynamics simulations to examine the mechanical properties of polyethylene/single-walled carbon nanotube (PE/SWCNT) composites. This methodology integrates CG potentials derived from the statistical associating fluid theory (SAFT-γ Mie) equation of state and a modified Tersoff potential as a model for SWCNTs. A qualitative correspondence with benchmark classical all-atom models, as well as available experimental data, is observed, alongside enhanced computational efficiency. Employing this CG model, the focus is directed at exploring the mechanical properties of PE/SWCNT composites under both tensile and compressive loading conditions. The investigation covered the influence of SWCNT size, dispersion, and weight fraction. The findings indicate that although SWCNTs enhance the mechanical strength of PE, the extent of enhancement marginally depends on the dispersion, filler size, and weight fraction. Fracture strengths may be elevated by 20% with a minor incorporation of SWCNTs. Under compression, the incorporation of SWCNTs into the composites results in a transformation from brittle to tough materials. These insights contribute to the optimization of PE/SWCNT composites, emphasizing the importance of considering multiple factors to fine-tune the desired mechanical performance. Full article
(This article belongs to the Special Issue Advances in Computational Modeling and Simulation of Nanoscale Materials)
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12 pages, 4784 KiB  
Article
Optimal Computational Modeling and Simulation of QCA Reversible Gates for Information Reliability in Nano-Quantum Circuits
by Jun-Cheol Jeon
Nanomaterials 2024, 14(17), 1460; https://doi.org/10.3390/nano14171460 - 8 Sep 2024
Viewed by 1306
Abstract
As the relationship between energy and information loss and reversible gates was revealed, much interest in reversible gate design arose, and as quantum-dot cellular automata (QCA) gained attention as a next-generation nano circuit design technology, various reversible gates based on QCA emerged. The [...] Read more.
As the relationship between energy and information loss and reversible gates was revealed, much interest in reversible gate design arose, and as quantum-dot cellular automata (QCA) gained attention as a next-generation nano circuit design technology, various reversible gates based on QCA emerged. The proposed study optimizes the performance and design costs of existing QCA-based reversible gates including TR, RUG, PQR, and URG. According to most indicators, the proposed circuits showed significant improvement rates and outperformed existing studies. In particular, the proposed optimal TR, RUG, PQR, and URG showed performance improvements of 266%, 265%, 300%, and 144% in CostAD, respectively, compared with the best existing circuit. This shows outstanding improvement and superiority in terms of area and delay, which are the most important factors in the performance of nano-scale circuits that are becoming extremely miniaturized. Additionally, the exceptionally high-output polarization of the proposed circuits is an important indicator of the circuit’s expansion and connection and increases the circuit’s reliability. Full article
(This article belongs to the Special Issue Advances in Computational Modeling and Simulation of Nanoscale Materials)
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