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Ab Initio Molecular Dynamics - Springer Nature

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Last Updated: 03 October 2022

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Mechanism of C-N bonds formation in electrocatalytic urea production revealed by ab initio molecular dynamics simulation

The C-N coupling can only occur at a narrow potential window, usually in the low-overpotential zone, and for further development of this strategy, a fundamental knowledge of the C-N coupling is required. During a small electrode potential window, we perform ab initio Molecular Dynamics simulations to establish the source of C-N coupling under a small electrode potential window that includes both the dynamic nature of water as a solvent and the electrode potentials considered. We investigate the main reaction networks for urea formation on Cu surface electrolytes' urea. We find that the NH and CO are the key precursors for C-N bonds formation at low overpotential, while at high overpotential, the C-N coupling occurs between adsorbed NH and resolved CO. This work investigates the genesis of C-N coupling mechanisms and reaction networks in urea synthesis using ab initio molecular dynamics simulations.

Source link: https://doi.org/10.1038/s41467-022-33258-0


Lattice Dynamics of BCC Titanium and Its Nonlinear Response to High Temperature Deformations in Ab Initio Molecular Dynamics

It has been reported that the anharmonic terms of bc titanium's lattice dynamics cannot be correctly understood. u03b7_11 = 2u03b7_12= u03b7_12= u03b7. 11= 0 b7_11 = u03b7_11 = u03b7_12= u03b7_12 = u03b7_12= u03b7_13b7_12*u03b7_11_u03b7_11_11b7_13b7_11_12b7_12b7_12b7_12b7_12b7_12_12_13b7_12_07_12_07_11b7_12b7_12_12_11b7_12_12_12u03b7_12_12b7_12= b7_12_12_13b7_12u03b7_12u03b7_12_12_12u03b7_12u03b7_12_ This deformation plan takes into account the elastic constants of the fourth order inclusive, with analytical evidences of the dependence of the nonzero elements of the stress tensor on the strain magnitude.

Source link: https://doi.org/10.1134/S1063783422060014

* Please keep in mind that all text is summarized by machine, we do not bear any responsibility, and you should always check original source before taking any actions

* Please keep in mind that all text is summarized by machine, we do not bear any responsibility, and you should always check original source before taking any actions