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Theoretical and Computational Modeling of Material Surfaces and Interfaces
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Theoretical and Computational Modeling of Material Surfaces and Interfaces

A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Simulation and Design".

Deadline for manuscript submissions: closed (20 May 2025) | Viewed by 3171

Special Issue Editor

Dr. Gaojian Lin

E-Mail Website
Guest Editor
State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China
Interests: composite materials and structures; extreme wetting materials; mechanics of soft materials; mechanical metamaterials; functional coating

Special Issue Information

Dear Colleagues,

Material surfaces and interfaces, which can be generally defined as the regions of discontinuity between two phases, are involved in many aspects of engineering technology and have become an engaging subject of interdisciplinary research for decades. The phenomena occurring at external or internal surfaces greatly influence the mechanical, thermal, electrical, optical and magnetic properties of materials.

There are numerous research studies highlighting the key role of material surfaces and interfaces in the design and synthesizing of novel materials. In the study of material surfaces and interfaces, theoretical and computational modeling have been powerful tools for unraveling their properties, ranging from very empirical schemes to ab initio methods that require no experimental input.

It is my pleasure to invite you to submit a manuscript for this Special Issue. Related topics may include (but are not limit to) the interfaces of composite materials, nanostructured surfaces, welding, additive manufacturing, friction and lubrication, cracks and fractures, coatings and surface treatments, catalysis, energy, environmental sciences, biomedical implants, instabilities of soft materials, contact mechanics, computational methods for interfaces, and heterogeneous materials. Additionally, there are many other related research areas as the field is rapidly advancing into new areas of discovery.

Full papers, communications and reviews are all welcome.

Dr. Gaojian Lin
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. Materials 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 2600 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

  • material surface
  • material interface
  • theoretical modeling
  • computational modeling
  • numerical simulation

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Published Papers (3 papers)

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Research

23 pages, 10651 KiB  
Article
Dynamic Behavior of Submerged Cylindrical Shells Under Combined Underwater Explosion, Bubble Pulsation, and Hydrostatic Pressure
by Ruyi Fan, Gaojian Lin, Hang Zhang, Longfei Zhang and Weifu Sun
Materials 2025, 18(4), 818; https://doi.org/10.3390/ma18040818 - 13 Feb 2025
Cited by 1 | Viewed by 765
Abstract
Understanding the dynamic response of cylindrical shells subjected to underwater explosion is crucial for designing safe underwater vehicles, especially in deep-water environments where the shell structures are prestressed by hydrostatic pressure. The complex combination of external loading crossing different temporal scales—from underwater explosive [...] Read more.
Understanding the dynamic response of cylindrical shells subjected to underwater explosion is crucial for designing safe underwater vehicles, especially in deep-water environments where the shell structures are prestressed by hydrostatic pressure. The complex combination of external loading crossing different temporal scales—from underwater explosive shock waves to bubble pulsation and hydrostatic pressure—results in a synergic damaging effect on the target structures. In this work, the dynamic responses and buckling failure mechanisms of deeply immersed (≥1300 m) cylindrical shells subjected to underwater explosion were investigated through a numerical approach using the finite element method. A convenient and reliable routine for imposing hydrostatic pressure in the Coupled Eulerian–Lagrangian model was developed and validated. Three-dimensional models, composed of spherical charges and shell targets under deep-water conditions, were established to reveal the influences of key factors, including explosion depth and explosion distance, on the failure modes. The results show that the numerical models presented in this work are capable of simulating the complex synergic effect of hydrostatic pressure, the bubble pulsation process, and shock waves on the failure mechanisms of deeply immersed cylindrical shells. This work could provide valuable guidance for the design of safer deep-water marine structures. Full article
(This article belongs to the Special Issue Theoretical and Computational Modeling of Material Surfaces and Interfaces)
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16 pages, 2267 KiB  
Article
Surface Structure Effects on H and O Adsorption on Gold, Nickel and Platinum Nanoparticles
by Nadezhda V. Dokhlikova, Andrey K. Gatin, Sergey Y. Sarvadii, Dinara Tastaibek, Vladislav G. Slutskii and Maxim V. Grishin
Materials 2025, 18(3), 631; https://doi.org/10.3390/ma18030631 - 30 Jan 2025
Viewed by 708
Abstract
Using quantum chemical modelling, in this work, we considered the structure effects determining the adsorption of H and O atoms on (111), (100), (110) and (211) surfaces of gold, nickel and platinum nanoparticles. Surface deformation enhanced the adatom bonding to active sites with [...] Read more.
Using quantum chemical modelling, in this work, we considered the structure effects determining the adsorption of H and O atoms on (111), (100), (110) and (211) surfaces of gold, nickel and platinum nanoparticles. Surface deformation enhanced the adatom bonding to active sites with a large coordination number on flat (111) and (100) surfaces, while no distinct tendency was observed on kinked (110) and (211) surfaces. The effect of the neighboring atoms depends on the coupling matrix element Vad2. For metals with a considerable matrix element, the adsorption energy decreases with the rise in coordination number, and vice versa. Full article
(This article belongs to the Special Issue Theoretical and Computational Modeling of Material Surfaces and Interfaces)
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15 pages, 4240 KiB  
Article
Improved Method for the Calculation of the Air Film Thickness of an Air Cushion Belt Conveyor
by Bo Song, Hongliang Chen, Long Sun, Kunpeng Xu and Xiaoyong Ren
Materials 2024, 17(23), 6020; https://doi.org/10.3390/ma17236020 - 9 Dec 2024
Cited by 1 | Viewed by 793
Abstract
The air film thickness is an important parameter of an air cushion belt conveyor, which directly affects the compressed air supply power and operating resistance of the system. Therefore, it is important to calculate the bottom thickness of the gas film accurately in [...] Read more.
The air film thickness is an important parameter of an air cushion belt conveyor, which directly affects the compressed air supply power and operating resistance of the system. Therefore, it is important to calculate the bottom thickness of the gas film accurately in the design stage. A calculation method for the thickness of a conveyor air cushion was derived based on the mathematical model of the air cushion flow field for a multi row uniformly distributed air cushion structure. Meanwhile, the algorithm was validated based on a Fluent 3D flow field numerical simulation and experiments. Through verification, it was found that due to the algorithm’s assumption that the increase in the gas flow rate only existed at the axis of the gas hole, there was a sudden change in the calculation results of the gas flow rate at the axis of the gas hole. The sudden change in the gas flow rate had caused the calculation results of the air cushion thickness to experience abrupt and discontinuous changes. Furthermore, the calculation method for air cushion thickness was revised based on the verification results. Compared with the experimental test results, the average error of the calculation results of the algorithm proposed in this paper was 14.27%. Full article
(This article belongs to the Special Issue Theoretical and Computational Modeling of Material Surfaces and Interfaces)
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