Method of Molecular Dynamics
A Local Region Molecular Dynamics Simulation Method for Nanoscale Sliding Contacts
... area-restricted molecular dynamics (ARMD) simula- tion method to investigate the friction and tool wear in nanoscale ...simulation method, the restricted region moved together with the tool ...
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Coupled continuum hydrodynamics and molecular dynamics method for multiscale simulation
... and molecular dynamics, where macro/micro lengthscale separation exists only in one ...multiscale method consists of an iterative technique that couples mass and momentum flux between macro and micro ...
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Experimental, Quantum Chemical and Molecular Dynamics Studies of Imidazoline Molecules Against the Corrosion of Steel and Quantitative Structure- Activity Relationship Analysis Using the Support Vector Machine (SVM) Method
... weight-loss method, potentiodynamic polarization, electrochemical impedance spectroscopy (EIS), scanning electron microscope (SEM) and atomic force microscopy (AFM), were usually used to study the inhibition ...
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Multiscale Multilevel Approach to Solution of Nanotechnology Problems
... the molecular level it allows to determine the parameters of the equation of state of a real gas [7], to calculate the kinetic properties of the gas [8], to determine the type of the boundary conditions at the ...
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Effect of temperature on the molecular dynamics of some binary mixtures by ultrasonic method
... Ultrasonic velocities (U), densities (ρ), and coefficient of viscosities (η) are measured for binary mixtures containing (i) cholorobenzene - 1 – propanol and (ii) cholorobenzene – benzylalcohol at 303K, 308K, and 313K ...
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Molecular Dynamics Simulation of Diffusion of Gases and Liquids in Conditions of Phase Transition
... This choice of the parameters is good for argon - krypton mixture [21]. The system volume, the temperature and the number of particles were constant during a calculation (NVT ensemble). The binary system consists of 9900 ...
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Spatial structure of beta amyloid Aβ1 40 in complex with a biological membrane model
... the SDS micelle. According to this data the central helix (residues 15 - 24) is significantly affected by 5-doxyl stearic acid however somewhat less for residues 16, 20, 22 and 23. Therefore this α-helix resides in the ...
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Molecular Dynamic Simulation Analysis on Marine Fungi Compounds Against EGFR and VEGFR-2 Inhibitory Activity in Non-Small Cell Lung Cancer
... uses molecular dynamics simulation method to marine fungi compounds that have been docked to EGFR (FU0015, FU0051, FU0202) and VEGFR-2 (FU0033) as antiproliferative and antiangiogenetic agent by ...
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Liposome-Templated Indocyanine Green J- Aggregates for In Vivo Near Infrared Imaging and Stable Photothermal Heating
... Indocyanine green (ICG) is an FDA-approved near-infrared fluorescent dye that has been used in optical imaging and photothermal therapy. Its rapid in vivo clearance and photo-degradation have limited its application. ICG ...
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Quantum simulation of low-temperature metallic liquid hydrogen
... path-integral molecular dynamics (PIMD) methods 19–24 , which are based on electronic structures computed ‘on the fly’ as the dynamics of the system evolves, and can account for bond formation and ...
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Temperature and Pressure Dependences of the Elastic Properties of Tantalum Single Crystals Under <100> Tensile Loading: A Molecular Dynamics Study
... Recently, a great deal of effort both in experimental [2, 5–7] and theoretical [8–14] fields have been put into the high-pressure and high temperature properties of Ta. Dewaele et al. [5] studied the effects of pressure ...
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Towards Predictive Molecular Dynamics Simulations of DNA: Role of Electrostatics and of the Cell Environment.
... the electrostatic potential. Forces are computed in reciprocal space and then interpolated back to real space via B-Splines. The Ewald based methods have proven a marked improvement over previous electrostatics work with ...
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Optimizing the thermoelectric performance of zigzag and chiral carbon nanotubes
... nonequilibrium molecular dynamics [NEMD] simulations as implemented in the LAMMPS software package (Sandia National Laboratories, Livermore, CA, ...NEGF method as implemented in the AtomistixToolKit ...
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Multiscale simulation of nanofluidic networks of arbitrary complexity
... multiscale method of Borg et ...the method has been generalised to accurately model any nanofluidic network of connected channels, regardless of size or com- plexity; (b) a versatile density correction ...
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The molecular dynamic simulation on impact and friction characters of nanofluids with many nanoparticles system
... classic molecular dynamics ...using molecular dynamics method on nanofluids properties have proved that the potential function could effectively indicate the intermolecular forces in ...
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Molecular Dynamics Simulation on Anelasticity under Tensile and Shearing Stresses in Single Component Amorphous Metal
... the molecular dynamics method and were compared with the earlier experimental results where an anelastic behavior was not shown in tensile stress but in shearing ...
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Paper 06-2011-2
... by applying an electric field to a millimeter sized droplet of saliva, specific DNA strands or cells are picked up on the surface of a nanoscale tungsten tip immersed in the fluid. This biosensor is capable of detecting ...
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Application of High Performance Computing for Comparison of Two Highly Branched Lysine Molecules of Different Topology
... High performance computations were performed for comparison of size and other properties of big heavily charged biocompatible molecules of complex topology in water. Lysine dendrimer and short dendritic brush of the same ...
5
Vibrational properties of MgZn2
... second method, the dynamical structure factor is interpreted as a certain correlation function, which can be measured in a molecular dynamics (MD) simulation (Sec- tion ...
5
Effective mean free path and viscosity of confined gases
... The molecular mean free path (MFP) of gases in confined geometries is numerically eval- uated by means of the direct simulation Monte Carlo (DSMC) method and molecular dynamics (MD) ...
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