NEOTEL SYSTEMS AND SERVICES  

 

    
Material Explorer    

Materials Explorer is a multi-purpose molecular dynamics software package for Windows-based computers. Intuitive graphical interface makes it simple to build assemblies of molecules in a cell, to set up the calculations, and to interpret the results. Materials Explorer can be applied to various systems, including metals and inorganics such as ceramics and semi-conductors. It is also well suited for organics, polymers and biomolecules. Materials Explorer has a Potential Library that includes potential functions and parameters for a wide range of atom-atom interactions.

Powerful Modeling Capabilities

  1. Materials Explorer provides vast and customizable modeling functions that allow precise control of simulation parameters of advanced molecular dynamics simulation methods that introduce an impressive set of real-world variables and conditions to in silico materials experiments. Materials Explorer enables powerful modeling and analytical capabilities for the full spectrum of molecular dynamics
  2. Ready for large systems Materials Explorer can easily interface with large-scale multiprocessor servers to run high performance calculations for very large systems. Highly parallelized MD module options are available for such applications

Featured Modeling Tools

  1. Unit Cell Builder for producing the unit-cell of inorganic or molecular crystals
  2. Blend Cell Builder for mixed systems such as solutions, gases or blends
  3. Layer Cell Builder for grain boundary or interface modeling
  4. Polymer Cell Builder for infinite chain and amorphous polymers
  5. Liquid Crystal Cell Builder for liquid crystals (smetic, nematic and cholectric)
  6. Dendrimer Builder for modeling homo and random dendrimers
  7. Cleave Surface Module for cutting the crystal in specific plane to create a surface

   

Flexible Simulation Capabilities

  1. Ensembles: NEV, NTV, NPH and NTP
  2. The time evolution of the equations of motion is determined by Gear or Hernandez methods
  3. Temperature and pressure-controlled MD simulations through employment of Parinello-Rahman, velocity scaling method and Nose methods
  4. SHAKE and MATRIX algorithms for stretch-bond constraint
  5. Periodic boundary conditions available
  6. Rigid-body treatment for small molecules
  7. Initial relaxation – prevents drift in liquid/amorphous simulation
  8. External fields: electrostatic, magnetic, gravitational, containing sphere and elastic energy correction
  9. Non-equilibrium molecular dynamics for thermal conductivity calculations
  10. Charges Definition Tool (QEq) – determines the atomic charges of the molecule

Extensive Potentials Library

  1. Materials Explorer provides standard potentials library containing parameter values that have been well tested for a variety of systems of chemical & physical interests. The potential library is comprised of numerous high-quality published potentials, including 2Body, 3Body & embedded atom models (EAM) covering crystals, metals, ceramics, semi-conductors, solutions, liquids, gases, organic systems, polymers and biomolecules
  2. Potential Editor manages the entry of and access to potential forms and parameters in the Potential Library. Materials Explorer includes Potential Parameter Optimization Module that helps to develop parameters for non-bonded interaction

Powerful Analysis Modules

  1. Monitoring Module shows 2D graphs of temperature, pressure, internal energy, and other thermodynamic properties varying as a function of time
  2. 3D Atomic Configuration Module displays the snapshot, trajectory, and animation of collective atomic configurations
  3. MSD Module calculates the mean square displacement (MSD) from the output data. It also displays a 2D graph of the MSD, and the self-diffusion coefficient of each molecule
  4. PCF Module calculates the pair correlation function, radial distribution function, and running integration number, and displays the corresponding 2D graphs
  5. Interference Function Module calculates X-ray and neutron diffraction based on the pair correlation function
  6. Voronoi Module calculates the number of Voronoi polyhedra and the number of polygons of polyhedra
  7. Internal Coordinate Module calculates the bond lengths, bond angles, dihedral angles, or out-of-plane angles of the specified molecule type and displays the distribution in a histogram
  8. Velocity Auto-Correlation Function & Spectrum Module calculates auto-correlation function and the spectrum based on Wiener-Khintchin's theorem
  9. Modulus of Elasticity Module calculates modulus of elasticity from the fluctuation formula
  10. Rotation Auto-Correlation Function Module calculates rotational auto-correlation function and the spectrum
  11. Shear Viscosity Module calculates viscosity coefficients from Green-Kubo formula
  12. Physical Properties Evaluation Module calculates density, crystal cell unit, self-diffusion coefficient, static dielectric constant, isothermal compressibility, and shear viscosity