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Dear Colleagues,

Molecular simulation is a powerful research method that has achieved great success in the field of colloid and interface chemistry in recent years. It helps us understand the thermodynamics, dynamics, and microlevel structure of colloidal systems and interfacial phenomena.

During the practical application of molecular simulation in this field, many challenging problems have been encountered, including system size, the time scale that molecular simulation can reach, the accuracy of simulation results, etc. Fortunately, many advanced simulation techniques, such as coarse-grained models, enhanced sampling methods, and high-precision molecular force fields have been proposed to address these challenges. It has been over two years since we first launched the Special Issue “Molecular Simulation in Interface and Surfactant”. Significant progress has been made in both molecular simulation and colloid and interface chemistry in this period, so we see this as a great opportunity to launch a second edition.

We welcome research articles and reviews on the application of molecular simulation in the field of colloid and interface chemistry in this Special Issue.

Dr. Heng Zhang
Prof. Dr. Shiling Yuan
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.

Related Special Issue

Published Papers (1 paper)

Research

14 pages, 6096 KiB

Open AccessArticle

The Effect of Different Substances Embedded in Fullerene Cavity on Surfactant Self-Assembly Behavior through Molecular Dynamics Simulation

by Xin Li, Yongkang Jiang, Yaoyao Wei, Yulu Wang, Xinqi Zhu, Guokui Liu and Qiying Xia

Molecules 2024, 29(10), 2355; https://doi.org/10.3390/molecules29102355 - 16 May 2024

Viewed by 325

Abstract

Fullerene-based amphiphiles are new types of monomers that form self-assemblies with profound applications. The conical fullerene amphiphiles (CFAs) have attracted attention for their uniquely self-assembled structures and have opened up a new field for amphiphile research. The CFAs and CFAs with different substances embedded in cavities are designed and their self-assembly behaviors are investigated using molecular dynamics (MD) simulations. The surface and internal structures of the micelles are analyzed from various perspectives, including micelle size, shape, and solvent-accessible surface area (SASA). The systems studied are all oblate micelles. In comparison, embedding Cl⁻ or embedding Na⁺ in the cavities results in larger micelles and a larger deviation from the spherical shape. Two typical configurations of fullerene surfactant micelles, quadrilateral plane and tetrahedral structure, are presented. The dipole moments of the fullerene molecules are also calculated, and the results show that the embedded negatively charged Cl⁻ leads to a decrease in the polarity of the pure fullerene molecules, while the embedded positively charged Na⁺ leads to an increase. Full article

(This article belongs to the Special Issue Molecular Simulation in Interface and Surfactant—2nd Edition)

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