Showing 201 - 220 results of 21,310 for search '"molecular dynamics"', query time: 1.24s Refine Results
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    Molecular Dynamics Simulation of Homogeneous Crystal Nucleation in Polyethylene by Yi, Peng, Locker, C. Rebecca, Rutledge, Gregory C.

    Published 2014
    “…Using a realistic united-atom force field, molecular dynamics simulations were performed to study homogeneous nucleation of the crystal phase at about 30% supercooling from the melts of n-pentacontahectane (C150) and a linear polyethylene (C1000), both of which are long enough to exhibit the chain folding that is characteristic of polymer crystallization. …”
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    Article
  3. 203
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    Molecular dynamics study of transport mechanisms in desalination membranes by Zhang, Hui

    Published 2020
    “…It is challenging to use experimental approaches to probe solvent and solute transport at the nanoscale, thus making molecular dynamics (MD) simulations a necessary tool in the research of membrane transport. …”
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    Thesis-Doctor of Philosophy
  5. 205

    Applications of molecular dynamics simulation in biomolecular folding and recognition by Ng, Justin Tze Yang

    Published 2020
    “…The projects in this thesis involve the application of Molecular Dynamics simulations in the study of various aspects of protein folding and biomolecular recognition. …”
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    Thesis-Doctor of Philosophy
  6. 206

    Mechanical behaviors of T-carbon : a molecular dynamics study by Bai, Lichun, Sun, Ping-Ping, Liu, Bo, Liu, Zishun, Zhou, Kun

    Published 2020
    “…This work investigates the mechanical behaviors and structural evolution of T-carbon nanowires under tensile loading by using molecular dynamics simulations. It is found that T-carbon nanowires exhibit mechanical anisotropy and excellent ductility. …”
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    Journal Article
  7. 207

    Molecular dynamics stimulation of deformation and failure of metal alloys by Lim, Zhi Yu

    Published 2021
    “…In the field of engineering practices, metal alloys are commonly used as structural materials for its required application. Therefore, molecular dynamic simulation is a type of computational simulation method for modelling materials without the need for actual experimentation or resources. …”
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    Final Year Project (FYP)
  8. 208

    Molecular dynamics investigation of membrane fouling in organic solvents by Ma, Yunqiao, Velioğlu, Sadiye, Yin, Ziqiang, Wang, Rong, Chew, Jia Wei

    Published 2022
    “…This study employs molecular dynamics simulations to unveil the mechanisms underlying the different adsorption behaviors of dextran onto a polyacrylonitrile (PAN) membrane in three polar and protic solvents, namely, water, formamide and ethanol. …”
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    Journal Article
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    Investigation of membrane fouling using molecular dynamics simulation by Ma, Yunqiao

    Published 2022
    “…With the rapid advancement of computational power, molecular dynamics (MD) simulation has become increasingly popular to explore the interaction occurring at the ternary interface (i.e., foulant, membrane and solvent) by using explicit atom representations. …”
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    Thesis-Doctor of Philosophy
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    Molecular dynamics simulation of biomolecular - synthetic surface interactions by Wong, Lynn Hee

    Published 2008
    “…The surface interaction between the hepatic asialoglycoprotein receptor (ASGPR) and collagen molecules using molecular dynamics simulation. The interaction energies of the receptor-collagen and their complex with water were calculated using a Hyperchem molecular mechanics model.…”
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    Thesis
  15. 215

    Molecular dynamics simulations of diamond-like carbon overcoat by Lim, Chu Ern.

    Published 2013
    “…Molecular dynamics (MD) simulation of diamond-like carbon (DLC) structure was conducted using Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). …”
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    Final Year Project (FYP)
  16. 216

    Employment of molecular dynamics simulations in the investigation of biological systems. by Yip, Yew Mun.

    Published 2013
    “…Besides constructing a structural model of the protein, molecular dynamics simulations are also required to illustrate the dynamic nature of the protein so as to simulate the actual conformational changes that may have occurred in vivo. …”
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    Thesis
  17. 217

    All-atom molecular dynamics simulation with levels of polarization by Sun, Tiedong

    Published 2015
    “…Molecular dynamics (MD) simulation has become an indispensable tool in computational chemistry. …”
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    Thesis
  18. 218

    Molecular dynamics simulations of diamond-like carbon overcoat by Khaw, Kok Liang

    Published 2015
    “…In this project, the effect of density on hardness of diamond-like carbon (DLC) thin film was studied by using molecular dynamics (MD) simulation. Three amorphous carbon samples with densities of 2.6 g/cm3, 2.9 g/cm3, and 3.2 g/cm3 were generated using the adaptive intermolecular reactive bond order (AIREBO) potential. …”
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    Final Year Project (FYP)
  19. 219

    Molecular dynamics simulation of nanoparticles at fluid-fluid interfaces by Zhu, Shao Yuan

    Published 2016
    “…In this Final Year Project report, the author will explain the finished project: Molecular Dynamics Simulation of nanoparticles at fluid interfaces with the aid of Molecular Dynamic simulation software GROMACS. …”
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    Final Year Project (FYP)
  20. 220

    Molecular dynamics study on tribological behaviors of DLC films by Bai, Lichun

    Published 2016
    “…Due to the difficulty to observe the evolution of the contact interfaces, particularly their detailed atomic structures at the nanoscale, investigation of the tribological mechanisms of the DLC films is challenging. Molecular dynamics (MD) simulation is a powerful technique used to investigate the nanoscale physical and chemical phenomena which can hardly be observed in experiments. …”
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    Thesis