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234
Fast Parallel Algorithms for ShortRange Molecular Dynamics
 JOURNAL OF COMPUTATIONAL PHYSICS
, 1995
"... Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of interatomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dyn ..."
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Cited by 653 (7 self)
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Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of interatomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular
Analytical solution for estimation of temperaturedependent material properties of metals using modified morse potential
"... Summary An atomiclevel analytical solution, together with a modified Morse potential, has been developed to estimate temperaturedependent thermal expansion coefficients (CTE) and elastic characteristics of bulk metals. In this study, interatomic forces are considered as a set of anharmonic oscil ..."
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Summary An atomiclevel analytical solution, together with a modified Morse potential, has been developed to estimate temperaturedependent thermal expansion coefficients (CTE) and elastic characteristics of bulk metals. In this study, interatomic forces are considered as a set of anharmonic
Metallic Crystal Structural with Point Defects
"... It is difficult to know if a nanostructure has similar characteristics with bulk structure properties. Hence, this paper developed atomisticcontinuum mechanics (ACM), and used the finite element method (FEM) to transfer an originally discrete atomic structure into an equilibrium continuum model. T ..."
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. The purpose of this research is to study the Young’s modulus of copper in nanoscale structure under tensile testing and vibration loading. In this approach, the facecenteredcubic (fcc) metal bonds might be able to describe the interatomic forces between adjacent atoms. In short, the bond of the atomic
IMECE200342706 MOLECULAR DYNAMICS SIMULATION OF FRICTION FOR MEMS APPLICATION
"... ABSTRACT Adhesion and dry sliding friction are modeled and simulated using molecular dynamics principles in this study. The interaction between two aluminum surfaces is simulated since the focus of this study is on the atomicscale frictional characterization of metallic microcomponents. The Morse ..."
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potential function is used to calculate the intraand interatomic forces between the atoms of the sliding surfaces. Results are presented that simulate the adhesion process when the surfaces come in contact. Also, the calculated coefficient of friction for various values of contact pressure, sliding speed
QUANTUM MOLECULAR DYNAMICS SIMULATIONS OF CONJUGATED POLYMERS
"... The softness of conjugated polymers leads to strong coupling between polymer’s electrons and lattice vibrations. Therefore, it is necessary to perform quantum molecular dynamics computer simulations in order to study their electronic and optical properties at molecular level. We have used selfconsi ..."
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consistent molecular dynamics calculations with interatomic forces evaluated from quantum mechanical calculations at the CNDO (complete neglect of differential overlap) level to discuss some of the issues relating to the electronic processes involved in polydiacetylene (PDA) and poly(pphenylene vinylene) (PPV
MNHMT201322027 VALIDITY OF MOLECULAR DYNAMICS BY QUANTUM MECHANICS
"... MD is commonly used in computational physics to determine the atomic response of nanostructures. MD stands for molecular dynamics. With theoretical basis in statistical mechanics, MD relates the thermal energy of the atom to its momentum by the equipartition theorem. Momenta of atoms in an ensemble ..."
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are determined by solving Newton’s equations with interatomic forces derived from LennardJones potentials. MD therefore assumes the atom always has heat capacity as otherwise the momenta of the atoms cannot be related to their temperature. In bulk materials, the continuum is simulated in MD by imposing PBC
doi:10.1093/nar/gkl802 PIDD: database for Protein Interatomic Distance Distributions
, 2006
"... Protein Interatomic Distance Distributions (PIDD) is a dedicated database and structural bioinformatics system for distance based protein modeling. The database is developed to host and analyze the statistical data for protein interatomic distances based on their distributions in databases of kno ..."
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Protein Interatomic Distance Distributions (PIDD) is a dedicated database and structural bioinformatics system for distance based protein modeling. The database is developed to host and analyze the statistical data for protein interatomic distances based on their distributions in databases
Direct measurement of interatomic force gradients using an ultralowamplitude atomic force microscope
 A
, 2001
"... Interatomic force gradients between a W tip and a 7x7 reconstructed Si(111) surface were measured using an offresonance, ultralow amplitude AFM technique. The amplitudes used were less than 1 A ̊ (peaktopeak) which allowed direct measurement of the interaction force gradients as a function of ..."
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Cited by 1 (0 self)
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Interatomic force gradients between a W tip and a 7x7 reconstructed Si(111) surface were measured using an offresonance, ultralow amplitude AFM technique. The amplitudes used were less than 1 A ̊ (peaktopeak) which allowed direct measurement of the interaction force gradients as a function
Deblurring in AFM images First Year PhD Transfer Report
"... First and foremost I am profoundly grateful to my supervisor, Prof. Anil Kokaram and Cosuperivisor Dr. David Corrigan who have unflaggingly supported me thoughout this project with their patience and knowledge. This research project would not have been possible without their support. I wish to than ..."
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, I would like to thank my parents and my sister for supporting and encouraging me Atomic Force Microscopy (AFM) has been widely used in the material and life sciences and has enabled much progress in nanotechnology since it was invented. AFM relies on interatomic forces to form a topographical map
Computer Simulations, Nucleation Rate Predictions and Scaling
"... Abstract. Computer simulations of atomic and molecular systems relevant to the prediction of nucleation rates have focused primarily on two approaches: (1) calculation of the free energy of formation of the critical embryo (or equivalently ncluster probability ratios); and (2) time dependent simula ..."
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Cited by 3 (3 self)
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) and hence all these approaches employ microscopic statistical mechanics. In Monte Carlo (MC) approaches particle configurations are sampled with a Boltzmann weighting subject to thermodynamic constraints such as constant T, N or μ, V or P. In molecular dynamics (MD) interatomic forces accelerate the atoms
Results 1  10
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234