Celik, Fatih Ahmet Yazgil, Hasan
Published in
Journal of the Korean Physical Society
In this study, the orientational order of two important transition metals, nickel and copper, are simulated by using a molecular dynamics (MD) simulation with a semi-empirical potential energy function based on the embedded atom model for systems. The local order of atomic structures is investigated by using bond order parameters at slow and fast c...
Zhang, M. Tang, G. H. Li, Y. F. Fu, B. Wang, X. Y.
Published in
International Journal of Thermophysics
Two-dimensional transition metal dichalcogenide materials, such as the heterobilayers by piling up the monolayers in out-of-plane direction, behave unique performances in applications of nanoelectronic components. In this work, the in-plane thermal conductivities of MoS2–MoSe2, MoS2–WS2, and MoS2–WSe2 heterobilayers are investigated with nonequilib...
Wan, Hongyan Zhang, Yu
Published in
Materials and Structures
The incorporation of graphene oxide (GO) into ultra-high performance concrete (UHPC) can solve the problems of brittle fracture and low tensile strength of UHPC to some extent. By means of molecular dynamics simulation, this paper provided an insight into the interfacial bonding between GO and calcium silicate hydrate (C-S-H) gel, the dominant comp...
Kacimi, Y. El Touir, R. Alaoui, K. Kaya, S. Abousalem, A. Salem Ouakki, M. Touhami, M. Ebn
Published in
Journal of Bio- and Tribo-Corrosion
In this investigation, attempts have been made to study the corrosion inhibition properties of three new 2-phenyl-4(3H)-quinazolinone-substituted compounds for mild steel in 1.0 M hydrochloric acid medium. The evaluation was carried out using mass loss, electrochemical impedance spectroscopy, and polarization curves measurement. It is shown that 2-...
Uddin, Md Salah Ju, Jaehyung
Published in
Journal of Polymer Research
Due to in-situ gelation, an injectable hydrogel drug carrier has advantages over other delivery systems. Atomic simulations help to study the structure-performance relationship of drug delivery systems (DDS) considering the interaction between components, which is focused in this study. Chitosan hydrogel network is constructed using three different...
Chen, Guofu Chen, Jiao Wang, Zhaoliang
Published in
International Journal of Thermophysics
Through a series of molecular dynamics (MD) simulations, the interfacial thermal transport between liquid water and single-layer graphene film on the silicon substrate was studied. Three factors were justified for the interfacial thermal transport including interfacial interaction strength, water film thickness and water density. The results show t...
Muratore, Massimo Komai, Ali M.
Published in
SN Applied Sciences
The two adiponectin receptors (AdipoR1 and AdipoR2) have been implicated in glucose and lipid regulation involved in several metabolic pathologies including type II diabetes. Their exact biochemical functions and mechanisms remain poorly understood. Moreover, these receptors do not yet have data on possible co-crystallized active ligands. In this s...
Wang, Qiang Tang, Qizhong Tian, Sen
Published in
Open Chemistry
Molecular dynamics (MD) analysis of methane hydrate is important for the application of methane hydrate technology. This study investigated the microstructure changes of sI methane hydrate and the laws of stress–strain evolution under the condition of compression and tension by using MD simulation. This study further explored the mechanical propert...
Wu, Cheng-Da Li, Rui-En
Published in
Applied Physics A
The effects of alloy composition, cavity aspect ratio, and temperature on the pattern transfer mechanism and mechanics of ZrCu metallic glass (MG) films under a nanoimprinting process are studied using molecular dynamics simulations based on the many-body embedded-atom potential. The simulation results show that the glass transition temperature of ...
Tian, Shikai Luo, Yi Zhao, Zhongqin Deng, Nan Ren, Gan
Published in
Journal of Molecular Modeling
Viologen-based ionic liquids can form various microscopic structures at different temperatures. In this work, the dynamics of dimethyl-viologen bis-(tetrafluoroborate) ([VIO2+][Tf2N−]2) ionic liquid within 400–800 K has been exploited by molecular dynamics simulations. [VIO2+][Tf2N−]2 exhibits a supercooled liquid analogous diffusion and structural...
