Effect of Bubble Collapse Combined with Oxidants on the Benzamide by Molecular Dynamics Simulation

Abstract

The combined use of hydrodynamic cavitation technology and H2O2 to treat organic wastewater can not only reduce the treatment time and energy consumption but can also achieve better degradation effects. Models containing different concentrations of H2O2 are established in this study to grasp the effect of H2O2 concentration on the bubble collapse process and benzamide degradation and the relationship among the mechanical, thermal, and chemical effects in the degradation stage. The transferable interatomic potential with the four-point model by the force balance method and the reactive force field are used to investigate the pressure field variation of bubble collapse and degradation efficiency. Results show that the total pressure released and the force on the upper and lower wall surfaces of the benzamide gradually increase with the rise in the H2O2 concentration when the bubble collapses, and the pressure difference between the upper and lower walls of benzamide decreases. The dynamic mean square displacement and diffusion coefficient of water molecules increase, and this condition is beneficial to the transport of hydroxyl ions (•OH). The benzamide molecule is subjected to mechanical force in the time period of 0–0.5 ps. The mechanical, thermal, and chemical effects work together on the molecular structure of benzamide in the time period of 0.5–4 ps. The effect of hydrodynamic cavitation technology combined with H2O2 on the degradation process of benzamide is explored by means of molecular dynamics simulation. This study deepens people’s understanding of cavitation theory and provides technical guidance and theory for the realization of harmless treatment of benzamide.

Modeling of Hydrodynamic Cavitation Reactors: Reflections on Present Status and Path Forward

“…), and lattice Boltzman (for example, Shan et al) have been used for simulating multidimensional cavity collapse simulations. Some attempts are also made using molecular dynamics (Wei et al). Considering the extreme pressure and temperature generated during cavity collapse and associated uncertainties in estimating physicochemical properties, one-dimensional models of cavity collapse based on the Rayleigh-Plasset type of equations appear to be a pragmatic choice at the moment.…”

“…Several different approaches like volume of fluid (for example, Orthaber et al 41 ), smooth particle hydrodynamics (for example, Patinõ-Narinõ et al 42 ), and lattice Boltzman (for example, Shan et al 43 ) have been used for simulating multidimensional cavity collapse simulations. Some attempts are also made using molecular dynamics (Wei et al 44 ).…”

Rapid Degradation of Hazardous Amides by Immobilized Engineered Pseudomonas putida KT2440 Based on a Novel Gene Expression Vector

“…Amides are important and widely used organic compounds in agriculture and industry. − The major degradation intermediate of flonicamid, 4-trifluoromethylnicotinamide (TFNA-AM), is a chordotonal organ modulator insecticide. , Acrylamide (ACM) is a monomer of synthetic plastics and is widely applied in the industry as a binder, thickener, and flocculant. − Benzamide (BAM) is widely used in the industrial production of dyestuffs, pharmaceuticals, and pesticides . However, Taylor-Wells et al reported that TFNA-AM is toxic to mice.…”

“…The concentration of ACM at a sand-and-gravel mine in Minnesota was up to 280 ng/L . Residues of ACM and BAM are widely distributed in industrial wastewater, and their direct discharge into the environment may cause hazards to animals. , Thus, treatment and removal of these hazardous amides is imperative.…”

“…6−8 Benzamide (BAM) is widely used in the industrial production of dyestuffs, pharmaceuticals, and pesticides. 9 However, Taylor-Wells et al 10 reported that TFNA-AM is toxic to mice. Toxicity of TFNA-AM has also been observed in aquatic organisms (https://efsa.onlinelibrary.…”