Comprehensive investigations of interaction properties of polylactic Acid‒Attapulgite composite by reactive molecular dynamics simulations and dispersion corrected DFT calculations

Study on the performance of ATP grafting basalt fiber based on the plant root bionic idea and its adsorption characteristics with asphalt

“…The space group is P2/a, and the chemical formula is Si8Mg3Al2O20(OH)2(OH2)4•4H2O. The ATP has the 2:1 type structure in which the corner tops in the tetrahedral sheet along the Y-axis direction do a 180° flip at regular intervals, thus forming chain layers and channels parallel to the X-axis [32], [33]. These channels parallel and chainlike structures give ATP its microscopic fiber or rod-like appearance.…”

Divergent Vibrational Property Induced by an Anomalous Layer Sequence in Two-Dimensional GaPS4

“…The quantum mechanical calculation is extensively applied to elucidate the experimental results by providing a theoretical basis without empirical elements. − Several studies have reported the various intrinsic physical properties of GaPS 4 , such as the electronic band structure, phonon dispersion, dynamics, Poisson’s ratio, and transition dipole moment using quantum mechanical calculations. − By employing the density functional theory (DFT) and density functional perturbation theory (DFPT) methods to different stacking-sequence GaPS 4 ’s, we can analyze the various physical properties (e.g., electronic structure and phonon vibrational origin) occurring at the atomic scale. − To investigate the stacking-sequence-induced distinct physical properties of GaPS 4 , we used two different models (AA and AB sequences, as shown in Figure d). Specifically, because the AA- and AB-sequence structures have similar atomic arrangements at the (2 0 1) plane, the previously reported high-angle annular dark-field results , can be explained well (Figure S4 in the Supporting Information).…”