Structural and electronic properties of Si termination, O-middle termination, and O-rich terminations of a quartz (001) surface as well as water molecule adsorption on it were simulated by means of density functional theory (DFT). Calculated results show that the O-middle termination exposing a single oxygen atom on the surface is the most stable model of quartz (001) surface, with the lowest surface energy at 1.969 J·m−2, followed by the O-rich termination and Si termination at 2.892 J·m−2 and 2.896 J·m−2, respectively. The surface properties of different terminations mainly depend on the surface-exposed silicon and oxygen atoms, as almost all the contributions to the Fermi level (EF) in density of states (DOS) are offered by the surface-exposed atoms, especially the O2p state. In the molecular adsorption model, H2O prefers to adsorb on the surface Si and O atoms, mainly via O1–H1 bond at 1.259 Å and Si1–Ow at 1.970 Å by Van der Waals force and weak hydrogen bond with an adsorption energy of −57.89 kJ·mol−1. In the dissociative adsorption model, the O-middle termination is hydroxylated after adsorption, generating two new Si–OH silanol groups on the surface and forming the OwH2···O4 hydrogen bond at a length of 2.690 Å, along with a large adsorption energy of −99.37 kJ·mol−1. These variations in the presence of H2O may have a great influence on the subsequent interfacial reactions on the quartz surface.
30 April 2018 in Journal of Dispersion Science and Technology
A stable dispersion of fine mineral particles in an aqueous system facilitated by dispersants is an essential prerequisite for their successful separation. We investigated the dispersion stability and mechanism of suspensions of aqueous collophane and quartz fines (10 µm) in the presence of sodium hexametaphosphate (SHMP), sodium silicate or sodium carbonate using the sedimentation balance method, zeta potential measurements, contact angle measurements, micro-flotation tests and theoretical calculation of Extended-DLVO (Derjaguin-Landau-Verwey-Overbeek). The results showed that three dispersants significantly enhanced the dispersion stability of collophane in the following descending order SHMP > sodium silicate > sodium carbonate. This is because they increased the zeta potential of collophane in the same order; meanwhile, the SHMP made the collophane more hydrophilic compared to two other dispersants. These results illustrated that the dispersion stability was attributed to electrostatic repulsion and hydration repulsion and that the hydration repulsion had a greater influence on the stability than electrostatic repulsion based on the calculation of Extended-DLVO. However, the quartz suspension always maintained a stable dispersion in the absence or presence of dispersants, since there was a higher zeta potential and stronger hydrophilicity for natural quartz. These provide a theoretical direction for the dispersion of fine-disseminated siliceous phosphorites and phosphate slimes in separations.
We provide a principal Hugoniot of cryogenic liquid deuterium at a pressure of GPa, with reflected-shock data of up to GPa. The maximum density reaches , about 8.7 times the initial density. Our independent principal Hugoniot experimental data broadly support the wide-regime equation of state (WEOS) model, which well matches Fernandez-Pañella et al. [ Phys. Rev. Lett. 122, 255702 (2019)] and Knudson et al. [ Phys. Rev. Lett. 118, 035501 (2017)] experimental data over the observed pressure range up to 550 GPa, and most of three sets of reflected shock data are in accordance with our theory up to 1 TPa. Our high-precision experimental results establish an important benchmark equation of state of deuterium and conform to the WEOS model quite well. Our work is useful for the development of the high-pressure response of hydrogen's isotopes, directly related to inertial confinement fusion, planetary science, and metallization.
24 November 2015 in The European Physical Journal D