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MD-kMC

張貼者：2010年6月11日 下午1:19service orderble   [ eddie liu 已於 2011年5月10日 下午8:11 更新 ]
Nano, nanotechnology, multiscale modeling, physical modeling software, carbon nanostructures, thermal conductivity, nonequilibrium molecular dynamics, parallel calculations, technology, materials design, MOSFET, transistor, nanostructure, coarse-graining, scale-linking, material engineering, advanced materials, thin film solar sell, thin film, atomic layer deposition, deposition temperature, process optimization, science intensive      
為了研發新的功能材料和器件，我們有必要研究功能材料的性能與其微觀結構之間的關係，並進一步了解其微觀結構的具體形成條件。 從納米尺度來說，納米材料的各種表觀性質取決於其內部原子級別的微觀結構，因而探究納米器件的微觀結構並在此基礎上預測其性能就成了當前材料模擬的熱門課題。 儘管分子動力學等方法在預測材料性能方面已經有諸多成功案例，但是這些傳統的動力學方法卻無法直接用來模擬納米器件的內部結構，因為對於納米器件來說，其內部結構的形成過程必須用不同的時間尺度來描述。 為了實現這一目標，我們需要在傳統方法的基礎上結合其它多尺度的模擬方法，而這正是MD-kMC軟件所要做的。

MD-kMC軟件(Molecular Dynamics - kinetic Monte Carlo)可以綜合運用分子力學、分子動力學和蒙特卡羅方法，採用多種經驗和半經驗能量泛函對原子尺度的物理化學過程進行模擬。 MD-kMC軟件的一個特色在於它將結構鬆弛方法(structure relaxation methods)與動力學蒙特卡羅方法結合使用，這為模擬微觀的相增長形成提供了可能。 此外，在模擬過程中該軟件還可以動態評估體系中所有可能發生化學反應，從而對微觀不規則結構的生長過程進行描述。



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開發商:Kintech
更新日期:2011/05/11
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MD-kMC Highlights


software for simulating atomistic processes, molecular mechanics, nanotechnology, multiscale modeling, physical modeling software, carbon nanostructures, thermal conductivity, NEMD, nonequilibrium molecular dynamics, parallel calculations, newton optimization, quasi-newton, conjugated gradient, nudged elastic bands, NEB, dimer method, NVE, NVT, simulation annealing, lattice kinetic Monte Carlo, dynamic kinetic Monte CarloMD-kMC: capabilities

MD-kMC code is an integrated environment for different atomistic simulations based on molecular mechanics, molecular dynamics, and kinetic Monte Carlo methods using a wide set of empirical and semiempirical energy functionals. Nonequilibrium molecular dynamics method impelmented in MD-kMC allows to calculate phonon thermal conductivity.

MD-kMC: features

  • MD-kMC code includes a set of separable procedures based on a common simulation environment
  • MD-kMC simulation environment is based on an object-oriented approach using C++ classes



MD-kMC: library of potentials
  • Charge variable potentials 
        QEq charge equilization method
  • Environment-dependent potentials
        Tersoff-type many body functionals (Tersoff, Brenner)
  • (Modified) embedded atom (MEAM) potentials
        Based on Baskes EAM and MEAM functionals
  • Tight Binding methods for spd orbitals
        Orthogonal TB
        Orthogonal self-consistent charge (SCC) TB
        Non-orthogonal TB
        K-point sampling


MD-kMC Applications

Modeling of thin film deposition, Physical vapor deposition, Chemical vapor deposition, atomistic modeling, empirical models, multiphysics, multiscale modeling, SiO2, high-k, semiconductor, dielectric, carrier mobility, field-effect, thin film, transistor, material design,


Physical vapor deposition
Chemical vapor deposition

 


Interface engineering, Equilibrium interface structures, MD-kMC, molecular dynamics, physical modeling software, nanotechnology

Equilibrium interface structures



Carbon nanostructure growth, Evolution of nanostructures, graphite sheet, graphene, Stone-Wales rearrangement, DFT,


Carbon nanostructure growth

Evolution of nanostructures



Nanoelectromechanical devices (NEMS), Tribological properties at nanoscale, CNT, SWNT, MWNT, carbon nanotubes, chirality, single-walled, multi-walled

Nanoelectromechanical devices (NEMS)

Tribological properties at nanoscale


carbon nanotube, thermal conductivity, nonequilibrium molecular dynamics, nano, nanostructure, material, engineering, advanced materials, physical properties, predictive modeling

Nonequilibrium molecular dynamics method for thermal conductivity

Calculation of thermal conductivity of ideal and defective CNT







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