Anticorrosion Of Biomass Derivatives/graphene Complex And Its Relevant Molecular Simulations

In recent years,graphene is still in the boom of research and the application field of graphene is expanding.Graphene has set foot in the field of metal anticorrosion.This paper is aimed to prepare graphene with biomass materials and study the effect of biomass/graphene complex on the corrosion resistance of water emulsion by adding the graphene with biomass materials and biomass to water emulsion.In order to observe and understand the interaction between biomass and graphene and its micromechanism from microcosmic point of view,this paper studies the self-aggregation behavior of biomass molecules on the suface of graphene,including the radius of gyration,hydrodynamic radius,intrinsic viscosity of large biomass molecules,the aggregation density in biomass macromolecule system,radial distribution function in the system and so on by means of computer molecular simulation.The specific contents of this paper are as follows:1.Effect of sodium lignin sulfonate/graphene complex on the anticorrosive properties of chlorinated rubber water emulsion.?1?Preparation of graphene with lignin:sodium lignin sulfonate as the raw material,zinc phosphate as the catalyst,high temputure burning under the protection of nitrogen.It is concluded that under ratio of 1:1 between sodium lignin sulfonate and graphene,the graphene sample obtained contains less defective,the thermal stability good and contains less oxygen.In addition,Zn₃?PO₄?₂ generates ZnO on the surface of graphene in the pyrolysis process.?2?Preparation of chlorinated natural rubber water-based emulsion:we mixed 12g chlorinated natural rubber,3.52g lithium bentonite,80g water,26g styrene and 3g carboxymethyl cellulose and then stirred.?3?Effect of graphene and sodium lignin sulfonate/graphene complex on anticorrosive properties of chlorinated rubber water emulsion.In the graphene-chlorinated rubber water emulsion,it was found that the self-corrosion potential(E_corr)increasing first and then decreasing,self-corrosion current(I_corr)decreasing first and then increasing with the increase of the amount of graphene.When the amount of graphene is 0.15%,the E_corr is more positive and the I_corrorr is the smallest.In the sodium lignin sulfonate/graphene complex-chlorinated rubber water emulsion,it was found that 10:1?sodium lignin sulfonate:graphene?has larger self-corrosion potential(E_corr)and smaller self-corrosion current(I_corr)than graphene emulsion without sodium lignin sulfonate?the mass content of graphene is 0.15%in two emulsion?.It indictes that when the mass ratio between sodium lignin sulfonate and graphene is 10:1,sodium lignin sulfonate can disperse graphene stably,making graphene not easy to reunite.2.Molecular dynamics simulations of the characteristics of sodium carboxymethyl cellulose with different degrees of substitution in a salt solution.The chlorinated rubber water emulsion used in the experiment contains carboxymethyl cellulose,which affects the anticorrosion property of water emulsion.We adopt all atoms simulation,constructing sodium carboxymethyl cellulose model to conduct molecular dynamics simulation.We found that:?1?With the increase of the concentration of NaCl,effective length(L_ef),radius of rotation?R_g?,hydrodynamics radius?R_H?,characteristic viscosity?[?]?reducing,CMC polymer chains tend to crimp and Na⁺in high concentration solution has greater effect on carboxyl group.?2?With the increase of the degree of substitution of CMC,L_ef,R_g,R_H,[?]increasing,the value of salt resistance better,but the carboxyl group with low degree of substitution has greater effect on Na⁺ion;?3?By g?r?,we find that the substitution degree and the concentration of solution had no effect on the hydration of carboxyl groups.3.Molecular simulations formation and aggragation structure of sodium lignin sulfonate and graphene complex.The sodium lignin sulfonate and graphene complex was simulated by MARTINI force field coarse grained simulation.It was found that:?1?the hydrophobic benzene ring was adsorbed on the graphene plane,and the hydrophilic sulfonic acid roots were near water phase;?2?With the increase of concentration of sodium lignin sulfonate and graphene complex,the interaction between lignin and graphene increases;?3?When the concentration of sodium lignin sulfonate and graphene complex and the mass ration between them are constant,with the increase of sulfonic acid content,lignin sulfonate moves to the aqueous phase.The interaction between benzene ring and alkoxy hydroxyl group and graphene decreases,and the benzene ring tends to parallel graphene;?4?When the sulfonation degree is constant,the constant of sodium lignin sulfonate in sodium lignin sulfonate and graphene complex imcreases,the interaction between benzene ring and alkoxy hydroxyl group and graphene increasing.4.Molecular simulations formation and aggragation structure of carboxymethyl cellulose and graphene complex.The carboxymethyl cellulose and graphene complex was simulated by MARTINI force field coarse grained simulation.It was found that:?1?when only sodium carboxymethyl cellulose in the aqueous solution,the molecule chain was in a curly state.A part of ring on the molecular chain has a potential tendency of water,and the carboxymethyl was near the water molecule.?2?When the concentration of carboxymethyl cellulose and graphene complex and the mass ration between them are constant,with the increase of the degree of substitution,the larger the R_g,so the molecule chain tends to extend,the interaction between carboxymethyl cellulose and graphene increases;?3?When the degree of substitution is constant,the the constant of carboxymethyl cellulose in carboxymethyl cellulose and graphene complex imcreases,the interaction between carboxymethyl cellulose and graphene increasing.