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Structure and Thermodynamic Properties of Hybrid Perovskites by Classical Molecular Dynamics
Published in Giacomo Giorgi, Koichi Yamashita, Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications, 2017
Alessandro Mattoni, Alessio Filippetti, Claudia Caddeo
are known as Buckingham potential (Buckingham 1938) that was originally introduced for gaseous helium (Buckingham 1938). The attractive term σijrij−6 (with coefficients σij for each pair of i, j atoms) is included to account for the dispersive forces due to instantaneous dipole–dipole interactions. The repulsive term is controlled by the distance ρij and prefactor Aij. Overall the BC model contains four types of parameters—A, ρ, σ, and q—that can be calibrated on the material properties. BC models have been developed for oxides (Saba and Mattoni 2015) [e.g., MgSiO3 (Matsui 1988), ZnO (Kulkarni et al. 2005), and TiO2 (Matsui and Akaogi 1991)].
Theoretical Models for Investigating The Processes of Nanofilm Deposition onto Porous Templates of Aluminum Oxide
Published in Rishat G. Valeev, Alexander V. Vakhrushev, Aleksey Yu. Fedotov, Dmitrii I. Petukhov, A. N. Beltiukov, A. L. Trigub, A. V. Severyukhin, Nanostructured Semiconductors in Porous Alumina Matrices, 2019
Rishat G. Valeev, Alexander V. Vakhrushev, Aleksey Yu. Fedotov, Dmitrii I. Petukhov
The systems are frequently modeled with the help of simplified Buckingham potential, in which the third summand −d/r8 is neglected and the whole interaction is considered as the total of interactions between all atoms of the subsystems. The analysis of the equation approximation (eq 6.37) demonstrates that it is possible to quite adequately use Buckingham formula without the third component when finding structural and physical-mechanical properties of disperse systems.45 It is considered that Buckingham potential more accurately describes the interaction character of atom pairs at distances corresponding to typical lengths of chemical bonds, but Lennard-Jones potential is applied at any interatomic distances.
Equilibrium properties of adsorption systems
Published in Yu. K. Tovbin, The Molecular Theory of Adsorption in Porous Solids, 2017
The Buckingham and LennardJones potentials in the vicinity of 0—1 are shown in Fig. 11.5b. Varying parameter αB, equal to α in (4.5), changes the phase diagram. Complete agreement of the phase diagrams is obtained by calculations with the Buckingham potential at αB = 12.35 and with the specified concentration dependence of the deformation of a hard sphere of the argon molecules in the LennardJones potential. Accounting for this deformation allows to obtain good agreement (see Fig. 11.5a) between the experimental data [84] and theory, with an error of less than 5% in the whole range of pressures.
Modulation of structure and dynamics of water under alternating electric field and the role of hydrogen bonding
Published in Molecular Physics, 2019
M. Shafiei, N. Ojaghlou, S. G. Zamfir, D. Bratko, A. Luzar
A series of Molecular Dynamics (MD) simulations were performed using three rigid models of water [46]: the non-polarisable extended simple-point charge model (SPC/E) [22,23], and two polarisable models, BK3 [23], and SWM4-NDP [24]. The SPC/E model carries three fixed-point charges, while the polarisability models contain mobile charges. The SWM4-NDP is a four site polarisable water model with five total point charges including a charge on a spring attached to the oxygen atom (a classical Drude oscillator) [24]. BK3, also, has four interaction sites, but only 3 total charges which are modelled via the Gaussian-charge-on-spring [23]. SPC/E and SWM4-NDP models use the Lennard-Jones potential while BK3 employs the Buckingham potential for the short range interactions. Detailed descriptions and parameterizations can be found in the original papers [22–24].