The surface tension of the Lennard-Jones fluids is described on the basis of the information about Ising model. We use the global isomorphism approach developed earlier for the bulk properties. It is shown that in broad interval of phase coexistence from triple point T tr to 0.9 T c the surface tension for Lennard-Jones fluids like noble gases can be reproduced on the basis of the information on the Ising model with mean deviation less than 3% (except for neon). In a 2D case, we use the Onsager exact solution of the Ising model. We suggest the surface tension expression using the result of Woodbury (J. Chem. Phys. 1972, 57, 847). This expression has correct critical scaling behavior and can be used in the whole temperature region from triple point to critical one. The effective interfacial thickness is introduced on the basis of the Ornstein−Zernike equation and is related to the correlation length of the Ising model.
The approach of global isomorphism between the fluid and the Ising model is applied to obtain an expression for the surface tension of the Lennard-Jones fluid on the basis of the information about the Ising model. This is done in a broad interval of temperatures along the phase coexistence, and is valid both in 2D and 3D. The relation between the critical amplitudes of the surface tension of the fluid and the Ising model is derived in the vicinity of the critical point. The obtained theoretical estimates agree well with the literature results for the surface tension. The methodology is demonstrated for the 2D LJ fluid on the basis of the exact solution of the 2D Ising model and is tested for the 3D LJ fluid. As a result, an expression for the surface tension without any fitting parameter is derived.
The minimal-basis iterative stockholder (MBIS) and restrained electrostatic potential (RESP) methods were applied to examine the effects of edges and of nitrogen and boron dopants on the atomic partial charges of neutral and charged graphene flakes. The results provided the parameters to fit a second-order atom-condensed Kohn-Sham DFT model (ACKS2), accurately determining the partial charges, the dipole and local electric fields in large graphene flakes with negligible cost. Our approach can lead to improvements of graphene force fields in charged conditions and guide the design of media for catalytic applications.
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