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Computational Studies of Novel Function Materials—2nd Edition
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Computational Studies of Novel Function Materials—2nd Edition

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

Deadline for manuscript submissions: 30 November 2024 | Viewed by 680

Special Issue Editor

Dr. Shiru Lin

E-Mail Website
Guest Editor
Division of Chemistry and Biochemistry, Texas Woman’s University, Denton, TX 76204, USA
Interests: electronic structure; electrocatalysis; semiconductor; computational chemistry
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Recent years have witnessed a surge in groundbreaking material discoveries, particularly in the realm of low-dimensional and multiple-layered materials, such as two-dimensional materials, one-dimensional nanotubes, zero-dimensional C60, transition-metal dichalcogenides (TMD), MXene, and metal-organic frameworks (MOFs). These materials exhibit diverse properties and applications, presenting vast opportunities for modification and innovation across various fields.

The advent of computational methods has significantly accelerated the pace of material discovery. Through computational simulations, researchers can explore the spectrum, stability, electronic and optical properties, adsorption behavior, carrier mobility, and reaction kinetics of novel materials, providing valuable insights from a theoretical perspective.

In light of the burgeoning demand for new functional materials across different applications, computational studies play a pivotal role in advancing material science. To highlight the transformative impact of computational approaches on material discovery, we are pleased to announce a Special Issue titled “Computational Studies of Novel Functional Materials—2nd Edition”.

This Special Issue aims to showcase cutting-edge research on computational studies of newly discovered nanomaterials for energy-related applications, new electrode and electrolyte materials for battery technologies, as well as materials relevant to aerospace engineering and environmental pollution treatment. By exploring these diverse domains, we aim to facilitate interdisciplinary discussions and catalyze further advancements in the field of material science.

We invite researchers and scholars to contribute their latest findings and insights to this Special Issue, contributing to the collective efforts towards uncovering innovative functional materials with diverse applications.

Dr. Shiru Lin
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at mdpi.longhoe.net 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

  • DFT computations
  • functional materials
  • energetic materials
  • nanocatalysts

Related Special Issue

Published Papers (2 papers)

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Research

12 pages, 10730 KiB  
Article
Fluorinated Fullerenes as Electrolyte Additives for High Ionic Conductivity Lithium-Ion Batteries
by Haoyu Pan, Zhanlin Yang, Jianhui Chen, Hengyi Li, Cuilian Wen and Baisheng Sa
Molecules 2024, 29(13), 2955; https://doi.org/10.3390/molecules29132955 - 21 Jun 2024
Viewed by 245
Abstract
Currently, lithium-ion batteries have an increasingly urgent need for high-performance electrolytes, and additives are highly valued for their convenience and cost-effectiveness features. In this work, the feasibilities of fullerenes and fluorinated fullerenes as typical bis(fluorosulfonyl)imide/1,2-dimethoxymethane (LiFSI/DME) electrolyte additives are rationally evaluated based on [...] Read more.
Currently, lithium-ion batteries have an increasingly urgent need for high-performance electrolytes, and additives are highly valued for their convenience and cost-effectiveness features. In this work, the feasibilities of fullerenes and fluorinated fullerenes as typical bis(fluorosulfonyl)imide/1,2-dimethoxymethane (LiFSI/DME) electrolyte additives are rationally evaluated based on density functional theory calculations and molecular dynamic simulations. Interestingly, electronic structures of C60, C60F2, C60F4, C60F6, 1-C60F8, and 2-C60F8 are found to be compatible with the properties required as additives. It is noted that that different numbers and positions of F atoms lead to changes in the deformation and electronic properties of fullerenes. The F atoms not only show strong covalent interactions with C cages, but also affect the C-C covalent interaction in C cages. In addition, molecular dynamic simulations unravel that the addition of trace amounts of C60F4, C60F6, and 2-C60F8 can effectively enhance the Li+ mobility in LiFSI/DME electrolytes. The results expand the range of applications for fullerenes and their derivatives and shed light on the research into novel additives for high-performance electrolytes. Full article
(This article belongs to the Special Issue Computational Studies of Novel Function Materials—2nd Edition)
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10 pages, 2093 KiB  
Article
Structural Characteristics, Electronic Properties, and Coupling Behavior of 12-4-12, 12-3-12, 12-2-12 Cationic Surfactants: A First-Principles Computational Investigation and Experimental Raman Spectroscopy
by Shiru Lin, Daisy Woodring, Richard D. Sheardy and Nasrin Mirsaleh-Kohan
Molecules 2024, 29(12), 2880; https://doi.org/10.3390/molecules29122880 - 17 Jun 2024
Viewed by 320
Abstract
In this study, we present a comprehensive first-principles computational investigation focused on the structural characteristics, electronic properties, and coupling integrations of three cationic Gemini surfactants: 12-4-12, 12-3-12, and 12-2-12 ((CH3(CH2)11)(CH3)2-N+-(CH2 [...] Read more.
In this study, we present a comprehensive first-principles computational investigation focused on the structural characteristics, electronic properties, and coupling integrations of three cationic Gemini surfactants: 12-4-12, 12-3-12, and 12-2-12 ((CH3(CH2)11)(CH3)2-N+-(CH2)n-N+(CH3(CH2)11)(CH3)2, where n = 2, 3, or 4). By employing Density Functional Theory (DFT) computations, we aimed to gain insights into the fundamental aspects of these surfactant molecules, and the intermolecular interactions among these surfactant molecules. We examined different conformers of each surfactant, including parallel, wing, and bent conformers, and compared their relative stability and properties. We elucidated that the complex structural characteristics, electronic properties, and molecular arrangements of the surfactants vary according to the number of carbon atoms in the central spacer. We also conducted experimental Raman spectroscopy on the three surfactants to compare the results with our computational findings. Furthermore, we computed the coupling behaviors of different conformers of 12-4-12 surfactants in order to gain insights into their coupling mechanism. Full article
(This article belongs to the Special Issue Computational Studies of Novel Function Materials—2nd Edition)
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