-
201
Nanofluidic Osmotic Diodes: Theory and Molecular Dynamics Simulations
Published 2014Get full text
Article -
202
Molecular Dynamics Simulation of Homogeneous Crystal Nucleation in Polyethylene
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. …”
Get full text
Get full text
Article -
203
Equilibrium molecular dynamics study of heat conduction in octane
Published 2015Get full text
Thesis -
204
Molecular dynamics study of transport mechanisms in desalination membranes
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. …”
Get full text
Thesis-Doctor of Philosophy -
205
Applications of molecular dynamics simulation in biomolecular folding and recognition
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. …”
Get full text
Thesis-Doctor of Philosophy -
206
Mechanical behaviors of T-carbon : a molecular dynamics study
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. …”
Get full text
Journal Article -
207
Molecular dynamics stimulation of deformation and failure of metal alloys
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. …”
Get full text
Final Year Project (FYP) -
208
Molecular dynamics investigation of membrane fouling in organic solvents
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. …”
Get full text
Journal Article -
209
Accelerated molecular dynamics simulations of dislocation climb in nickel
Published 2022Subjects: Get full text
Journal Article -
210
Comparative molecular dynamics simulation study of aquaporin Z.
Published 2009Get full text
Final Year Project (FYP) -
211
Investigation of membrane fouling using molecular dynamics simulation
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. …”
Get full text
Thesis-Doctor of Philosophy -
212
Droplet condensation on the patterned surface: molecular dynamics simuation
Published 2024Subjects: Get full text
Final Year Project (FYP) -
213
-
214
Molecular dynamics simulation of biomolecular - synthetic surface interactions
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.…”
Get full text
Thesis -
215
Molecular dynamics simulations of diamond-like carbon overcoat
Published 2013“…Molecular dynamics (MD) simulation of diamond-like carbon (DLC) structure was conducted using Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). …”
Get full text
Final Year Project (FYP) -
216
Employment of molecular dynamics simulations in the investigation of biological systems.
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. …”
Get full text
Thesis -
217
All-atom molecular dynamics simulation with levels of polarization
Published 2015“…Molecular dynamics (MD) simulation has become an indispensable tool in computational chemistry. …”
Get full text
Thesis -
218
Molecular dynamics simulations of diamond-like carbon overcoat
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. …”
Get full text
Final Year Project (FYP) -
219
Molecular dynamics simulation of nanoparticles at fluid-fluid interfaces
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. …”
Get full text
Final Year Project (FYP) -
220
Molecular dynamics study on tribological behaviors of DLC films
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. …”
Get full text
Thesis