Molecular Dynamics Study On The Adsorption Behavior Of Acetaminophen Under Electric Field

The acetaminophen residue in the acetaminophen pharmaceutical wastewater will cause serious pollution to the environment and threaten human health.Therefore,the acetaminophen pharmaceutical wastewater needs to be treated and meet certain standards before it can be discharged.Adsorption method and air flotation method are often used in the treatment of acetaminophen pharmaceutical wastewater.Carbon-based nano-adsorbent materials such as graphene oxide have excellent adsorption properties and are widely used in adsorption treatment of acetaminophen pharmaceutical wastewater;however,carbonbased nano-adsorbent materials such as graphene oxide have high manufacturing costs and low recyclability.In the air flotation method,air bubbles are used as adsorbents,which reduces the treatment cost,but the air flotation efficiency of the air flotation method for treating acetaminophen pharmaceutical wastewater needs to be improved.Therefore,improving the recyclability and flotation efficiency of graphene oxide is the main problem faced in the treatment of acetaminophen pharmaceutical wastewater.The electric field has a significant effect on the adsorption behavior of substances.Inspired by this,this paper uses the molecular dynamics simulation method to study and analyze the effect of the electric field on the adsorption behavior of acetaminophen in the adsorption and air flotation systems from a microscopic perspective.The main research contents of this paper are as follows:(1)In order to improve the recyclability of graphene oxide,the radial distribution function,interaction energy between GO and APAP,hydrogen bond and water molecule density distribution and other parameters and microstructure under the action of electrostatic field were studied by molecular dynamics simulation,which is used to study the effect of electrostatic field on the adsorption of acetaminophen on graphene oxide surface in alkaline environment and analyze the internal mechanism.The research results show that the electrostatic field can promote the desorption of acetaminophen on the surface of graphene oxide and the desorption of acetaminophen becomes more obvious with the increase of the field strength.(2)In order to improve the efficiency of air flotation treatment of acetaminophen in the presence of surfactant(Dodecyl Trimethyl Ammonium Chloride),the radial distribution function and interaction energy between DTAC and APAP,the radial distribution function between head group,tail group of DTAC,APAP and water molecules,surface tension,atomic density distribution and other parameters and microstructures were studied by molecular dynamics simulation,which is used to study the effect of electrostatic field on the adsorption of APAP at the gas-liquid interface in the presence of surfactant and analyze the internal mechanism.The research results show that the electrostatic field promotes the adsorption of acetaminophen at the gas-liquid interface,and the electrostatic field improves the surface characteristics of the bubbles and improves the air flotation efficiency.(3)In order to study the influence of different types of electric fields on the adsorption behavior of acetaminophen in the above two systems,the radial distribution function,interaction energy,hydrogen bond,surface tension,and density distribution and other microstructures and parameters in the above two systems were studied by molecular dynamics simulation,which is used to study the effect of alternating electric field on the adsorption of APAP at the graphene-oxide surface and gas-liquid interface and analyze the internal mechanism.The research results show that compared with the electrostatic field,the alternating electric field can promote the desorption of acetaminophen more significantly;however,under the action of the alternating electric field,the adsorption quantity of acetaminophen at the gas-liquid interface is significantly reduced,which is not conducive to the gas-liquid interface.The floating efficiency is improved.