Tags: force fields

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  1. Gibbs Adsorption Simulator

    10 Oct 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz

    Simulates the adsorption of gases using Gibbs ensemble

  2. NPT Simulator

    29 Aug 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz

    Calculate density and total energy of gas molecules using NPT ensemble

  3. Adsorption Energy Calculator

    23 Aug 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz

    Calculate the total energy of adsorbates as they move around a metal organic framework

  4. Mixed Gas Adsorption Calculator

    28 Jun 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz

    This tool calculated the average adsorption of a gas mixture

  5. VLE Simulator

    14 Jun 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz

    Simulates the vapor liquid equilibrium of the first five Alkanes

  6. Gas Adsorption Calculator

    11 Jun 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz

    Simulates gas adsorption onto metal organic frameworks

  7. Gas Diffusion Coefficient in Metal Organic Frameworks

    28 May 2019 | Contributor(s):: Julian Chinonso Umeh, Thomas A Manz

    Calculates gas self diffusion coefficient in metal organic frameworks

  8. Thomas A Manz

    Tom Manz is a Chemical & Materials Engineering faculty at New Mexico State University. His research group develops new computational chemistry methods and physical interaction models. He is the...

    https://nanohub.org/members/222347

  9. What are the Dreiding paramters for graphene ?

    Closed | Responses: 1

    Hi,

    I am using lammps to simulate PMMA-graphene composite system. I used polymer modeller to create the PMMA chains. I want to add the graphene sheet but I am not sure what bond_coeff,...

    https://nanohub.org/answers/question/1596