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HT-CADSS程序
 
发布作者:  发布时间:2017-08-31 已读:
 
 
  

High-Thoughput-based Complex Adsorption and Diffusion Simulation Suite

(HT-CADSS V2.2)

 

1.1 Overview of HT-CADSS

HT-CADSS stands for High-Throughput-based Complex Adsorption and Diffusion Simulation Suite, which is designed by our group for simulation of the adsorption and diffusion of pure fluids and their mixtures in nanoporous crystalline materials, including zeolites, metal-organic frameworks and covalent organic frameworks or other types materials with periodic structures. It was written in Fortran 90 language, and all the subroutines and functions were encapsulated into modules from which this program can be easily extended. The current version of CADSS does not support parallel algorithm and can do molecular dynamics (MD) and Monte Carlo (MC) simulations in various ensembles. The copyright of HT-CADSS is possessed by the Laboratory of Advanced Nano-structured Materials (Group of Prof. Chongli Zhong) at the Deparment of Chemical Engineering of Beijing University of Chemical Technology. Detail information of our group can be acquired by visiting our website: http://jshx.buct.edu.cn. The Current version is V2.2.

1.2 How to Get a Copy of HT-CADSS

To better promote the development of computational materials science in Chemical Engineering and other fields, we decided to open this software package for scientific researchers with a free usage. The applicants can download and send the filled agreement back to us. Then, we will give you the detailed information how to obtain a copy of this software package. Once you download, copy, visit, or install HT-CADSS, it means that this agreement starts to take effect between you and our group.

Agreement Download for a free use of HT-CADSS V2.2.

If the authorized users publish any results obtained from HT-CADSS in any Journals or other medium, the use of this software package must be clearly declared in the main text of the published papers or materials, together with a citation of the following two information:

  • Qingyuan Yang and Chongli Zhong. High-Throughput-based Complex Adsorption and Diffusion Simulation Suite (HT-CADSS), Beijing University of Chemical Technology; Copyright No.: 2016SR110434, China.
  • Qingyuan Yang, Dahuan Liu, Chongli Zhong and Jian-Rong Li. Development of Computational Methodologies for Metal−Organic Frameworks and Their Application in Gas Separations. Chem. Rev. 2013, 113, 8261−8323.

                               Contact Information:

Developers: Qingyuan & Chongli Zhong

E-mail: qyyang@mail.buct.edu.cn or zhongcl@mail.buct.edu.cn

                           Aug. 27, 2017

1.3 Possible Types of Simulations

1.3.1 MC Simulation

  • Canonical ensemble (NVT-MC)
  • Isothermal-isobaric ensemble with cell size (volume) variation (NPT-MC)
  • Isothermal-isobaric ensemble with cell size and shape variation (NST-MC)
  • Grand Canonical ensemble (GCMC)

In MC simulations, small rigid molecules can be inserted into simulation cell randomly or using configurational-bias Monte Carlo (CBMC) method, while the CBMC method is used for larger and flexible molecules.

1.3.2 MD Simulation

  • Microcanonical ensemble (NVE)
  • NVT ensemble: temperature is controlled by Nose-Hoover Chains (NHCs) thermostat
  • NPT ensemble: pressure and temperature are controlled by NHCs Barostat and thermostat, respectively.
  • NST ensemble: pressure and temperature are controlled by NHCs Barostat and thermostat, respectively.

1.3.3 Hybrid MC (HMC) Simulation

HMC simulation is a MC algorithm utilizing MD simulation to generate a trial move of the system. For complex fluid molecules or flexible material framework, sampling the configuraional space of such systems is very slow, while HMC can be considered as an efficient approach to be combined in MC simulations. HMC method is originally integrated in NVE ensemble was further extended in HT-CADSS to include NPH, NSH ensemble for allowing the size and variation of simulation cell. The current version of HT-CADSS provides three kinds of ensembles for MD integration in HMC method:

  • NVE ensemble: cell rigid or cell size fixed
  • NPH ensemble: cell rigid or isotropic cell size variation
  • NSH ensemble (cell size and shape variation)

1.3.4 Structure Characterization of Nanoporous Materials

  • Accessible surface area
  • Pore volume
  • Percolation analysis:
    --- He-based pore volume
    --- Geometric pore volume
    --- N2-based surface area
    --- N2-based pore size distribution (PSD): if set N2 size equal to grid size, the PSD is purely geometric one
    --- Maximum (Largest) pore diameter (LPD), pore limiting diameter (PLD)
    --- Percolation types of pores: 1D, 2D or 3D

1.3.5 Modelling Capability of Molecules

  • Fully rigid molecules
  • Flexible linear or branched molecules

 

 

 

 
 
 
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