Molecular dynamics analysis of elastic properties and new phase ...

Our modeling gives new information about the formation mechanisms of new phase clusters during the transition between low-density and high-density amorphous ...

(PDF) Molecular dynamics analysis of elastic properties and new ...

PDF | Unlike conventional first-order phase transitions, the kinetics of amorphous-amorphous transitions has been much less studied. The ultrasonic.

Molecular dynamics analysis of elastic properties and new phase formation during amorphous ices transformations · Abstract · List of references · Publications that ...

Atomistic simulations of the phase stability and elastic properties of ...

We then use molecular dynamics (MD) and the modified embedded-atom method (MEAM) [2] to calculate properties of nickel–zirconium alloys as a function of ...

Molecular Dynamics Simulations on the Elastic Properties of ...

We have used equilibrium and non-equilibrium molecular dynamics (MD) simulations to study the elastic properties of . ... Next, we run a 5000-step ...

A molecular dynamics simulation study of elastic properties of HMX

The Monte Carlo step size for a given thermodynamic state was adjusted to yield an acceptance probability of 40%–. 50%. III. DATA ANALYSIS. A.

(PDF) Molecular dynamics analysis of amorphous ice transformations

Molecular dynamics analysis of amorphous ice transformations: elastic ... Molecular dynamics analysis of elastic properties and new phase formation during ...

Experimental and atomistic study of the elastic properties of α′ Fe ...

Using molecular dynamics simulation, we study the austenitic and the martensitic solid–solid phase transformation in the Fe–C system. Random alloys with C ...

Accelerating Elastic Property Prediction in Fe-C Alloys through ...

... Molecular Dynamics and Machine Learning. by. Sandesh ... Structural, elastic and thermodynamic properties of iron carbide Fe7C3 phases: An ab initio study.

A molecular dynamics simulation study to investigate the elastic ...

A molecular dynamics simulation study to investigate the elastic properties of PVDF and POSS nanocomposites, Fan-lin Zeng, Yi Sun, Yu Zhou, ...

Elastic Properties of Randomly Dispersed Functionalized Silicon ...

A molecular dynamics (MD)-finite element (FE) modeling scheme is proposed to study the effective Young's modulus of polymer nanocomposites reinforced by ...

Elastic properties of dynein motor domain obtained from all-atom ...

We performed 200-ns molecular dynamics simulations for both models and compared their structures and dynamics.

Implementation of a methodology for determining elastic properties ...

... MD trajectory of an inverted hexagonal phase. Since the ... elastic properties of lipid assemblies from molecular dynamics simulations.

Hierarchical Coupling of Molecular Dynamics and Micromechanics ...

Hierarchical Coupling of Molecular Dynamics and Micromechanics to Predict the Elastic Properties of Three-Phase and Four-Phase Silicon Carbide ...

Elastic properties of confined fluids from molecular modeling to ...

(9) to the simulation data. Most of these works focus on the use of compressibility as a qualitative measure of a phase transition, in ...

Computation of Elastic Properties of Portland Cement Using ...

In this study, the molecular dynamics (MD) atomistic simulation technique was applied to study the elastic properties of major portland cement compounds.

[PDF] Molecular simulation of the structure and elastic properties of ...

The use of a new modification of the ClayFF force field for molecular dynamics modeling of ettringite crystals and interaction of aqueous NaCl and Na2SO4 ...

Evaluation of Elastic Properties of Atomistic DNA Models - Cell Press

We study dynamics of ... An evaluation of implicit and explicit solvent models for the molecular dynamics simulation of the Escherichia coli Trp repressor.

Elastic properties of diamond-like phases based on carbon nanotubes

... molecular dynamics simulation and analytical calculations. Molecular dynamics is used for the structure relaxation, stability analysis, and calculation of ...

Molecular dynamics study on atomic elastic stiffness at mode I crack ...

The crack does not propagate at the interface but in the adjacent phase of smaller surface energy, except in Fe/Ni. The 1st eigenvalue ηa(1), or ...