Development of a Sustainable Flexible Humidity Sensor Based on <i>Tenebrio molitor</i> Larvae Biomass-Derived Chitosan by Ezekiel Edward Nettey-Oppong, Riaz Muhammad, Emmanuel Ackah, Hojun Yang, Ahmed Ali, Hyun-Woo Jeong, Seong-Wan Kim, Young-Seek Seok, Seung Ho Choi

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Ab-initio trained machine learning potential for MAX compound Ti2AlC: construction, validation, and study of non linear elasticity by Aishwaryo Ghosh, Amitava Moitra, Tanusri Saha-Dasgupta

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Morphology of Graphene Aerogel as the Key Factor: Mechanical Properties Under Tension and Compression by Elizaveta Rozhnova, Julia Baimova

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STUDY ON CRACK PROPAGATION MECHANISM OF TUNGSTEN UNDER UNIAXIAL LOADING by MA Lei, HUANG JunYuan

Subjects: “…Molecular dynamics…”
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A review of displacement cascade simulations using molecular dynamics emphasizing interatomic potentials for TPBAR components by Ankit Roy, Giridhar Nandipati, Andrew M. Casella, David J. Senor, Ram Devanathan, Ayoub Soulami

“…Abstract This review explores molecular dynamics simulations for studying radiation damage in Tritium Producing Burnable Absorber Rod (TPBAR) materials, emphasizing the role of interatomic potentials in displacement cascades. …”
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Molecular dynamics simulation based prediction of T-cell epitopes for the production of effector molecules for liver cancer immunotherapy. by Sidra Zafar, Yuhe Bai, Syed Aun Muhammad, Jinlei Guo, Haris Khurram, Saba Zafar, Iraj Muqaddas, Rehan Sadiq Shaikh, Baogang Bai

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Influence of Vacuum Precooling Pressure on SOD Enzyme Activity of Fresh Lycium barbarum and Molecular Dynamics Simulation by Hongbo ZHANG, Ningbo KANG, Lianghuan ZHOU, Jun ZHANG, Qianjin QU

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Molecular Dynamics Simulations of CO2 Molecules in ZIF-11 Using Refined AMBER Force Field by W. Wongsinlatam, T. Remsungnen

“…The energy and geometry scaling factors are obtained to be 1.2 and 0.9 for ε and σ parameters, respectively. Molecular dynamics simulations of CO2 molecules in rigid framework ZIF-11, have then been performed using original AMBER parameters (SIM I) and refined parameters (SIM II), respectively. …”
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Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution from Ab Initio Potential and Molecular Dynamics Simulations by S. Tolosa, A. Hidalgo, J. A. Sansón

“…A procedure for the theoretical study of chemical reactions in solution by means of molecular dynamics simulations of aqueous solution at infinite dilution is described using ab initio solute-solvent potentials and TIP3P water model to describe the interactions. …”
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Computational fracture and thermal analysis of glass-ceramics using ReaxFF reactive molecular dynamics simulations by Domenica Rodriguez, Hyung Sub Sim, Eungyo Choi, Sung-Yup Kim, Jinsu Nam, Seungho Kim, Sungwook Leo Hong

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Thermal properties and non-bonded interactions in human PMP2 variants: A molecular dynamics study by Prabin Aryal, Jhulan Powrel

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Effect of meta-Topolin on morphological, physiochemical, and molecular dynamics during in vitro regeneration of Salix tetrasperma Roxb. by Zubair Altaf Reshi, Fohad Mabood Husain, Mehrun Nisha Khanam, Saad Bin Javed

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A Simulation Study on the Swelling and Shrinking Behaviors of Nanosized Montmorillonite Based on Monte Carlo and Molecular Dynamics by Kaiwen Tong, Jianhua Guo, Shanxiong Chen, Fei Yu, Shichang Li, Zhangjun Dai

“…In order to illustrate the nanoscale mechanism from the molecular level, a combination of Monte Carlo and molecular dynamics was used to explore the swelling and shrinking characteristics of montmorillonite. …”
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THE STUDY OF SIZE EFFECTS ON MECHANICAL PROPERTIES AND DEFECTS EVOLUTION IN NANO ALUMINUM BASED ON MOLECULAR DYNAMICS SIMULATION by WANG LuSheng, DING Jun, SONG Kun, LIU Bo, HUANG Xia

Subjects: “…Molecular dynamics…”
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Diffusion of CO2 in Magnesite under High Pressure and High Temperature from Molecular Dynamics Simulations by Lei Liu, Longxing Yang, Chunqiang Zhuang, Guangshu Yang, Li Yi, Hong Liu, Fengxia Sun, Xiaoyu Gu, Hanyu Wang

“…In this study, the molecular dynamics (MD) calculations were performed to study CO2 transports under different CO2 pressures in slit-like magnesite pores with different pore sizes at 350~2500 K and 3~50 GPa are presented. …”
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Mechanism and Characterization of Bicomponent-Filler-Reinforced Natural Rubber Latex Composites: Experiment and Molecular Dynamics (MD) by Zhipeng Feng, Hongzhou Zhu, Bo Hu, Huabin Chen, Yong Yan

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Thermal properties and non-bonded interactions in human PMP2 variants: A molecular dynamics study by Prabin Aryal, Jhulan Powrel

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Network Pharmacology, Molecular Docking, and Molecular Dynamics Analysis of Honokiol against Triple-negative Breast Cancer by Hassan H. Alhassan

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Molecular dynamics simulation of the interaction between polybutylene terephthalate and A3 during thermal-oxidative aging by Kong Lingze, Sun Weiqi, Zhao Hongqiang, Zhou Wei, Guo Feng, Zhou Bin, Shi Yumin, Li Li, Li Kun, Zhong Ruiqi

“…This study investigates how the decomposition of PBT elastomers impacts their interactions with plasticizers during long-term storage and aging. We apply molecular dynamics to calculate the parameters (e.g., glass transition temperature, mechanical properties, diffusion, and compatibility) of PBT elastomers that influence the aging performance of PBT. …”
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Study on Ultraviolet Aging Performance of Composite Modified Asphalt Based on Rheological Properties and Molecular Dynamics Simulation by Mingxing Gao, Conghao Fan, Xinxin Chen, Meijian Li

“…In order to study the effect of UV aging on asphalt performance, the asphalt four-component test, dynamic shear rheology test, and flexural creep stiffness test were combined with molecular dynamics simulation to matrix asphalt and rubber powder/styrene-butadiene rubber/polymerization. …”
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