Molecular dynamics simulations of stability and fluidity of porous liquids

• DOI: 10.1016/j.apsusc.2020.147951
• Publication Date: 2020-09-24T12:25:46Z
• Authors: Lisha Sheng; Zhenqian Chen; Yi Wang
• Keywords: 02 engineering and technology; 0210 nano-technology

Abstract Due to the limitation of experimental methods at the atomic level, research on the stability and fluidity of porous liquid was quite rare. Porous liquids composed of hollow SiO2 molecules, which were functionalized with polymer chains containing corona and canopy to make them liquid at accessible temperatures, were quite different from pure SiO2 nanoparticles or SiO2 nanofluids. In order to study the kinetic process and the microscopic mechanism of porous liquid more clearly, distance between nanoparticle surfaces, interface interaction energy, hydrogen bond, entanglement depth and steric effect were studied here. Simulation results demonstrated that hollow SiO2 nanoparticles were easy to aggregate without solvents. Addition of water could delay the aggregation of nanoparticles, but it was not enough to form stable porous liquid. Polymer chains of porous liquid increased the interface distance, which could disperse the nanoparticles and have better stability.