Home / Advanced Search

  • Title/Keywords

  • Author/Affliations

  • Journal

  • Article Type

  • Start Year

  • End Year

Update SearchingClear
  • Articles
  • Online
Search Results (140)
  • Open Access

    ARTICLE

    Simulation of Elastic and Fatigue Properties of Epoxy/SiO2 Particle Composites through Molecular Dynamics

    Gaoge Zhao, Jianzhong Chen, Yong Lv*, Xiaoyu Zhang, Li Huang

    CMES-Computer Modeling in Engineering & Sciences, Vol.128, No.1, pp. 339-357, 2021, DOI:10.32604/cmes.2021.015388 - 28 June 2021

    Abstract The influence of different nanoparticle sizes on the elastic modulus and the fatigue properties of epoxy/SiO2 nanocomposite is studied in this paper. Here, the cross-linked epoxy resins formed by the combination of DGEBA and 1,3-phenylenediamine are used as the matrix phase, and spherical SiO2 particles are used as the reinforcement phase. In order to simulate the elastic modulus and long-term performance of the composite material at room temperature, the simulated temperature is set to 298 K and the mass fraction of SiO2 particles is set to 28.9%. The applied strain rate is 109/s during the simulation of… More >

  • Open Access

    ARTICLE

    In Silico Disulfide Bond Engineering to Improve Human LEPTIN Stability

    Bahram Barati1, Fatemeh Fazeli Zafar1, Shuanhu Hu1, Najmeh Fani2, Sajjad Eshtiaghi3, Shuang Wang1,*

    Journal of Renewable Materials, Vol.9, No.11, pp. 1843-1857, 2021, DOI:10.32604/jrm.2021.016301 - 04 June 2021

    Abstract Enhancing the stability of biomolecules is one of the hot topics in industry. In this study, we enhanced the stability of an important protein called LEPTIN. LEPTIN is a hormone secreted by fat cells playing an essential role in body weight and composition, and its deficiency can result in several disorders. The treatment of related LEPTIN dysfunctions is often available in the form of injection. To decrease the cost and the frequency of its applications can be achieved by increasing its lifetime through engineering LEPTIN. In this study, to engineer LEPTIN, we have introduced disulfide… More > Graphic Abstract

    <i>In Silico</i> Disulfide Bond Engineering to Improve Human LEPTIN Stability

  • Open Access

    ARTICLE

    PPARγ LBD and its ligand specificity reveal a selection of potential partial agonist: Molecular dynamics based T2D drug discovery initiative

    BIDYUT MALLICK1,#, ASHISH RANJAN SHARMA2,#, MANOJIT BHATTACHARYA3, SANG-SOO LEE1,*, CHIRANJIB CHAKRABORTY4,*

    BIOCELL, Vol.45, No.4, pp. 953-961, 2021, DOI:10.32604/biocell.2021.015530 - 22 April 2021

    Abstract PPARγ is a peroxisome proliferator-activated receptor (PPAR) family protein and is a target for type 2 diabetes (T2D). In this paper, we have performed a molecular docking analysis between ligand molecules (CID9816265, CID11608015, CID20251380, CID20251343, CID20556263, CID624491, CID42609928, and CID86287562) and PPARγ to determine the ligand specificity. It also helps to understand the ligand-binding domain (LBD) activity of PPARγ during the binding of the ligand. Further, a molecular dynamics simulation study was performed to determine the ligand biding stability in the PPARγ LBD. Its ligand specificity informed us about the potentiality of selecting a partial… More >

  • Open Access

    ARTICLE

    A Systematic Molecular Dynamics Investigation on the Graphene Polymer Nanocomposites for Bulletproofing

    Hamidreza Noori1, Bohayra Mortazavi2, 3, Alessandro Di Pierro4, Emad Jomehzadeh5, Xiaoying Zhuang2, 3, Zi Goangseup6, Kim Sang-Hyun7, Timon Rabczuk8, 9, *

    CMC-Computers, Materials & Continua, Vol.65, No.3, pp. 2009-2032, 2020, DOI:10.32604/cmc.2020.011256 - 16 September 2020

    Abstract In modern physics and fabrication technology, simulation of projectile and target collision is vital to improve design in some critical applications, like; bulletproofing and medical applications. Graphene, the most prominent member of two dimensional materials presents ultrahigh tensile strength and stiffness. Moreover, polydimethylsiloxane (PDMS) is one of the most important elastomeric materials with a high extensive application area, ranging from medical, fabric, and interface material. In this work we considered graphene/PDMS structures to explore the bullet resistance of resulting nanocomposites. To this aim, extensive molecular dynamic simulations were carried out to identify the penetration of… More >

  • Open Access

    ARTICLE

    Docking and Molecular Dynamics Study of the Carbohydrate Binding Module from Trichoderma reesei Cel7A on the Surfaces of the Cellulose IIII Crystal

    Toshifumi Yui1,*, Takuya Uto2

    Journal of Renewable Materials, Vol.8, No.8, pp. 863-878, 2020, DOI:10.32604/jrm.2020.010830 - 10 July 2020

    Abstract We report the systematic survey of the binding free energies at the interface between a carbohydrate binding module (CBM) of Cel7A and the cellulose IIII crystal model using grid docking searches and molecular dynamics simulations. The two hydrophobic crystal surfaces were involved in the distinct energy minima of the binding free energy. The complex models, each with the CBM at the minimum energy position, stably formed in the solution state. The binding free energies of the cellulose IIII complex models, based on both static and dynamics states, were comparable to those of the native cellulose complex More >

  • Open Access

    ARTICLE

    Theoretical Insights into the Inhibition Performance of Three Neonicotine Derivatives as Novel Type of Inhibitors on Carbon Steel

    Yun Wang1, Zhen Wang2, Lei Zhang1,*, Minxu Lu1

    Journal of Renewable Materials, Vol.8, No.7, pp. 819-932, 2020, DOI:10.32604/jrm.2020.09395 - 01 June 2020

    Abstract The adsorption process of new nicotinic derivatives on Fe (110) surface and diffusion of corrosive particles in inhibition film were studied by quantum chemistry and molecular dynamics simulation, and inhibition mechanism of inhibitor was discussed. The results indicated that the main active sites of three inhibitors are located in N atoms on the five membered ring. The inhibitor YM-1 has the strongest activity of electrophilic reaction, and the adsorption process of inhibitor molecules is polycentric chemisorption. The adsorption energy for inhibitors followed the order of YM-1 > YM-2 > YM-3. The adsorption film YM-1 more More >

  • Open Access

    ARTICLE

    Molecular Dynamics Simulations for Anisotropic Thermal Conductivity of Borophene

    Yue Jia1, Chun Li1, *, Jinwu Jiang2, Ning Wei3, Yang Chen4, Yongjie Jessica Zhang5

    CMC-Computers, Materials & Continua, Vol.63, No.2, pp. 813-823, 2020, DOI:10.32604/cmc.2020.07801 - 01 May 2020

    Abstract The present work carries out molecular dynamics simulations to compute the thermal conductivity of the borophene nanoribbon and the borophene nanotube using the Muller-Plathe approach. We investigate the thermal conductivity of the armchair and zigzag borophenes, and show the strong anisotropic thermal conductivity property of borophene. We compare results of the borophene nanoribbon and the borophene nanotube, and find the thermal conductivity of the borophene is orientation dependent. The thermal conductivity of the borophene does not vary as changing the width of the borophene nanoribbon and the perimeter of the borophene nanotube. In addition, the More >

  • Open Access

    ABSTRACT

    Effect of Solid Properties on the Process of Bubble Nucleation: a Molecular Dynamics Study

    Yang Li1, Wenjing Zhou1,*, Yonghai Zhang1, Baojin Qi1, Jinjia Wei1, 2, *

    The International Conference on Computational & Experimental Engineering and Sciences, Vol.22, No.3, pp. 151-151, 2019, DOI:10.32604/icces.2019.04982

    Abstract Nucleation boiling is used in a wide range of engineering and science fields, such as electronics cooling, new energy and the microelectromechanical systems (MEMS) technology. Besides, a better understanding of the nucleation is fundmental significance for the application and enchcement of nucleation boiling in the traditional and modern high-tech industries. Unfortunately, due to the complexity of physical mechanisms in nanoscale and the limit of small scale, accurate experimentation of nucleation cannot be accomplished. Therefore, it is important to study the influence of solid properties on nucleation despite its general importance by performing molecular dynamics simulation… More >

  • Open Access

    ABSTRACT

    The Analysis of Transformation Temperature and Microstructural Evolution in Ni-Ti Based Shape Memory Alloys by Molecular Dynamics

    Hsin-Yu Chen, Nien-Ti Tsou*

    The International Conference on Computational & Experimental Engineering and Sciences, Vol.21, No.3, pp. 55-55, 2019, DOI:10.32604/icces.2019.05403

    Abstract Shape memory alloys has been widely applied on actuators and medical devices. The transformation temperature and microstructural evolution play the crucial factors and dominate the behavior of shape memory alloys. In order to understand the influence of the composition of the Ni-Ti on the two factors, molecular dynamics (MD) is adopted to simulate the temperature-induced phase transformation in the current study. In addition, the results are post-processed by the martensite variant identification method. The method allows to reveal the detailed microstructural evolution and the volume fraction of each variant/phase in each case of the composition More >

  • Open Access

    ABSTRACT

    Molecular Dynamics Study on the Effects of Surface Notches on Plastic Deformation Behavior of Magnesium Nanopillars

    Xiaoyue Yang1, Shuang Xu1,*, Qiwen Liu1

    The International Conference on Computational & Experimental Engineering and Sciences, Vol.21, No.3, pp. 49-49, 2019, DOI:10.32604/icces.2019.04889

    Abstract In this study, molecular dynamics simulations were performed to study the uniaxial compression deformation of magnesium nanopillars with square and triangular surface notches. The generation and evolution process of internal defects of magnesium nanopillars was analyzed in detail. The results indicated that the triangular notches had little effect on the deformation behavior of magnesium nanopillars, and the governing mechanism of plastic deformation was the initiation and motion of pyramidal dislocations. As for magnesium nanopillars with square notches, the initial plastic deformation was mainly caused by the pyramidal slip. After the notches were closed, {10̅11} <10̅12> twins More >

Displaying 41-50 on page 5 of 140. Per Page