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WIREs Comput Mol Sci
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Recent developments of first‐principles force fields

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Molecular mechanics force fields derived from first‐principles calculations represent the next generation of force fields for molecular dynamics simulations. In recent years, a large amount of first‐principles force fields have been developed in the fields of physical and biological fields. Here, we review the first‐principles force fields especially for simulating the adsorption of small molecules in nanoporous materials and on surfaces. We describe the latest developments in force field parameterization and application, primarily in the last 10 years. Emphasis is placed on the procedure in developing these first‐principles force fields. We discuss the selections of first‐principles methods and fragment models during the parameterization. As the first‐principles force fields are available in a wide range of simulation packages, it is anticipated that use of these force fields will lead to new discoveries of the adsorption phenomena in nanoporous materials and on surfaces. WIREs Comput Mol Sci 2017, 7:e1282. doi: 10.1002/wcms.1282

The hydrogen molecule and zinc oxide cluster interaction energy curves calculated for the α site at the RI‐MP2/TZVPP level of theory. The hydrogen molecule is (a) perpendicular and (b, c) parallel to the Zn3 plane. The separations are measured by centers of masses. (Reprinted with permission from Ref . Copyright 2009, American Chemical Society)
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Comparison of the optimized force field energies with quantum mechanics (QM) (RI‐MP2) for four configurations: (a) CH4–CH4 ; (b) C4H4–C6H6 ; (c) CH4–B3O3H3 ; (d) CH4 –Si(CH4 )4. FF results are shown as dashed lines while the QM results are shown by empty symbols. Each configuration has four plausible geometrical structures shown to the right where C atoms are gray, B pink, O red, Si yellow, and H white. Configurations interacting through the edges are not shown. The insets show the accuracy in fitting to the equilibrium distance. (Reprinted with permission from Ref . Copyright 2010, American Chemical Society)
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First and last configurations of 1 ML of rutile (110) in molecular dynamics simulations. (Reprinted with permission from Ref . Copyright 2013, American Chemical Society)
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(a) Temperature dependence of vapor–liquid coexistence pressure. Calculated data (circles) are compared with experimental data (solid). (Reprinted with permission from Ref . Copyright 2011, American Chemical Society) (b) CO2 (red) and N2 (blue) isotherms in ZIF‐8 at 303 K. Experimental data are shown as solid lines, and the simulation results are shown as symbols. (Reprinted with permission from Ref . Copyright 2012, American Chemical Society)
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CO2 adsorption isotherms for CPO‐27‐Mg at 298 K. The scaled experimental isotherm was obtained by multiplying the corresponding experimental results by 1.1, the ratio between the simulated and experimental surface areas. (Reprinted with permission from Ref . Copyright 2012, American Chemical Society)
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ROMP2 interaction energies computed for clusters in which the three noncentral metal atoms were modeled by Mg(II) ions (black curve), Zn(II) ions (red curve), and Fe(II) ions (blue curve). A view of the CO2 path as it approaches the metal organic framework fragment is also provided. (Reprinted with permission from Ref . Copyright 2014, American Chemical Society)
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Software > Simulation Methods
Software > Molecular Modeling
Structure and Mechanism > Computational Materials Science

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