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    Schematic of Computational study of MOFs.Fig. 1. Schematic of Computational study of MOFs [1].

    With the rapid development of science and technology, computational technology is widely used in various fields. Several emerging disciplines have been established based on computational technology, and computational chemistry is one of them. Since its emergence, computational chemistry has seen an ever-growing use in the fields of physics, chemistry and material science. It can predict the properties and reactions of molecules and provide theoretical basis for experimental studies, and are now considered an integral part of researchers' toolbox. At present, computational chemistry has been widely used in the research of MOFs materials and COFs materials, offering an additional dimension to the characterization and understanding of these materials. Backed by advanced computational tools, Alfa Chemistry's experts and consultants can help researchers design and improve MOFs and COFs materials and predict their performance to meet challenging targets.

    Service Items

    Alfa Chemistry can utilize various computational chemistry methods to investigate the structural, physical, chemical and other properties of MOFs and COFs materials. The main services we can offer are shown as below.

    Structural properties studyCrystal structure prediction
    Large-scale screening of hypothetical structures
    Geometrical properties (surface area, pore volume and pore size distribution) calculations
    Geometric structure analysis
    Physical properties studyMechanical properties study
    Thermal properties study
    Optical and electronic properties study
    Adsorption properties studyAdsorption properties of MOFs and COFs on fluids molecule
    Adsorption properties of MOFs and COFs on gases molecule (H2, CH4, CO2, etc.)
    Gases separation study (CO2/CH4/H2, CH4/H2, CO2/CH4/C2H6, CO2/N2/O2, CO2/CO, C2H4/CO2, C2H4/C2H6, etc.)
    Gas diffusion property study in MOFs and COFs
    Catalytic properties studyCatalytic organic reactions

    Computational Study Tools

    Computational study tools.Fig. 2. Computational study tools [2].

    A variety of computational chemistry methods are available in our laboratory, and some of methods are introduced as follows.

    • Quantum mechanical methods (QM): Quantum mechanical methods include three methods of Ab initio, semi-empirical orbitl and Density Functional Theory (DFT).
    • Molecular mechanics method (MM): Molecular mechanics method, also known as force field method. The principle of the method is that the internal stress of the molecule reflects the relative potential energy of the calculated molecular structure to a certain extent.
    • Molecular simulation method: Molecular simulation methods include Monte Carlo (MC) and Molecular Dynamics (MD), in which the Monte Carlo can be divided into Canonical Monte Carlo (NVT-MC) and Grand Canonical Monte Carlo (GCMC).

    Our Strengths

    • A strong and highly diverse professional computational simulation team.
    • Proficient in all kinds of computational chemistry methods.
    • Extensive experience in computational research related to material design, characterization and application.
    • Provide computational chemistry services at affordable prices and high quality.
    Computational Study

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    1. Bernales V., et al. Computational design of functionalized metal–organic framework nodes for catalysis[J]. ACS Central Science, 2018, 4(1): 5-19.
    2. Evans J. D., et al. Computational chemistry methods for nanoporous materials[J]. Chemistry of Materials, 2016, 29(1): 199-212.

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