To overcome the limitations of traditional experimental“trial and error”methods in lubricant additive design,a new molecular design method based on molecular structure parameters is established here.The molecular me...To overcome the limitations of traditional experimental“trial and error”methods in lubricant additive design,a new molecular design method based on molecular structure parameters is established here.The molecular mechanism of the antioxidant reaction of hindered phenol,diphenylamine,and alkyl sulfide are studied via molecular simulations.Calculation results show that the strong electron-donating ability and high hydrogen-donating activity of the antioxidant molecule and the low hydrogen-abstracting activity of free radicals formed after dehydrogenation are the internal molecular causes of the shielding of phenol and diphenylamine from scavenging peroxy free radicals,and the strong electron-donating ability is the internal molecular cause of the high activity of thioether in decomposing alkyl hydrogen peroxide.Based on this antioxidant molecular mechanism,a molecular design rule of antioxidant is proposed,namely“high EHOMO,large Q(S),low bond dissociation energy BDE(O—H)and BDE(N—H)”.Two new antioxidants,PAS-I and PAS-II,are designed and prepared by chemical bonding of hindered phenol,diphenylamine,and sulfur atoms.Experimental results show that these antioxidants both have excellent antioxidant effects in lubricating oil,and that PAS-II is the superior antioxidant,consistent with theoretical predictions.展开更多
To formulate fluids with flowback water,produced water directly to improve the utilization rate of recycling and reduce the adsorption damage of slick water to reservoirs,a high salt tolerance and low adsorption drag ...To formulate fluids with flowback water,produced water directly to improve the utilization rate of recycling and reduce the adsorption damage of slick water to reservoirs,a high salt tolerance and low adsorption drag reducer was designed and prepared by introducing polar cation fragments to enhance the non-covalent interactions between the chains.The drag reducer was characterized by IR and NMR.Friction resistance and viscosity tests were conducted to evaluate its salt resistance property.Static adsorption and dynamic adsorption retention tests were carried out to evaluate the damage of this reducer to shale reservoirs.The introduction of cation units into the molecular structure can weak the shielding effect of metal cations to some extent,so the drag reducer can keep a stable molecular structure and good resistant reducing performance under high salinity.The enhancement of non-covalent interaction between chains decreased the free polarity sites,further reduced the possibility of hydrogen bonding between drag reducer molecules and shale.In high salinity condition,both the adsorption capacity of the drag reducer on the shale surface and the average damage rate to the core permeability are low.Compared with the conventional salt-tolerant system,the overall liquid cost was reduced by 17%and the production per well increased by 44%.The application of this slick water system has achieved remarkable results.展开更多
Based on existing triaxial compression experimental data,a new empirical failure criterion with wide applicability was proposed considering hydrostatic pressure,second stress invariance,and maximum shear stress.Four f...Based on existing triaxial compression experimental data,a new empirical failure criterion with wide applicability was proposed considering hydrostatic pressure,second stress invariance,and maximum shear stress.Four fitting evaluation indicators were used to verify the consistency of the new failure criterion,and the differences with the other 6 failure criteria were discussed.The characteristics of the new failure criteria in the principal stress space were finally analyzed.The results indicate that(1)the new failure criterion exhibits strong predictive ability for triaxial experiments and has good applicability for both intact and jointed rocks;(2)the influence of hydrostatic pressure on the failure surface exhibits a non-linear trend,and different hydrostatic pressure also exhibits different distribution patterns on the deviatoric stress plane,with a distribution characteristic pattern of hexagonal snowflake-regular hexagon.The maximum shear stress has a torsional effect on the new criterion,in the three-dimensional failure surface.The parameters a and b of the rock have an impact on the failure surface morphology of the new criterion function on the offset surface.展开更多
Fixed-bed reactors are generally considered the optimal choice for numerous multi-phase catalytic reactions due to their excellent performance and stability.However,conventional fixed beds often encounter challenges r...Fixed-bed reactors are generally considered the optimal choice for numerous multi-phase catalytic reactions due to their excellent performance and stability.However,conventional fixed beds often encounter challenges related to inadequate mass transfer and a high pressure drop caused by the non-uniform void fraction distribution.To enhance the overall performance of fixed beds,the impact of different packing configurations on performance was investigated.Experimental and simulation methods were used to investigate the fluid flow and mass transfer performances of various packed beds under different flow rates.It was found that structured beds exhibited a significantly lower pressure drop per unit length than conventional packed beds.Furthermore,the packing configurations had a critical role in improving the overall performance of fixed beds.Specifically,structured packed beds,particularly the H-2 packing configuration,effectively reduced the pressure drop per unit length and improved the mass transfer efficiency.The H-2 packing configuration consisted of two parallel strips of particles in each layer,with strips arranged perpendicularly between adjacent layers,and the spacing between the strips varied from layer to layer.展开更多
文摘To overcome the limitations of traditional experimental“trial and error”methods in lubricant additive design,a new molecular design method based on molecular structure parameters is established here.The molecular mechanism of the antioxidant reaction of hindered phenol,diphenylamine,and alkyl sulfide are studied via molecular simulations.Calculation results show that the strong electron-donating ability and high hydrogen-donating activity of the antioxidant molecule and the low hydrogen-abstracting activity of free radicals formed after dehydrogenation are the internal molecular causes of the shielding of phenol and diphenylamine from scavenging peroxy free radicals,and the strong electron-donating ability is the internal molecular cause of the high activity of thioether in decomposing alkyl hydrogen peroxide.Based on this antioxidant molecular mechanism,a molecular design rule of antioxidant is proposed,namely“high EHOMO,large Q(S),low bond dissociation energy BDE(O—H)and BDE(N—H)”.Two new antioxidants,PAS-I and PAS-II,are designed and prepared by chemical bonding of hindered phenol,diphenylamine,and sulfur atoms.Experimental results show that these antioxidants both have excellent antioxidant effects in lubricating oil,and that PAS-II is the superior antioxidant,consistent with theoretical predictions.
基金Supported by the China National Science and Technology Major Project(2017ZX05023003)National Science Fund for Distinguished Young Scholars(51525404)
文摘To formulate fluids with flowback water,produced water directly to improve the utilization rate of recycling and reduce the adsorption damage of slick water to reservoirs,a high salt tolerance and low adsorption drag reducer was designed and prepared by introducing polar cation fragments to enhance the non-covalent interactions between the chains.The drag reducer was characterized by IR and NMR.Friction resistance and viscosity tests were conducted to evaluate its salt resistance property.Static adsorption and dynamic adsorption retention tests were carried out to evaluate the damage of this reducer to shale reservoirs.The introduction of cation units into the molecular structure can weak the shielding effect of metal cations to some extent,so the drag reducer can keep a stable molecular structure and good resistant reducing performance under high salinity.The enhancement of non-covalent interaction between chains decreased the free polarity sites,further reduced the possibility of hydrogen bonding between drag reducer molecules and shale.In high salinity condition,both the adsorption capacity of the drag reducer on the shale surface and the average damage rate to the core permeability are low.Compared with the conventional salt-tolerant system,the overall liquid cost was reduced by 17%and the production per well increased by 44%.The application of this slick water system has achieved remarkable results.
基金supported by the National Natural Science Foundation of China(Nos.52004289 and U22A20165)the Fundamental Research Funds for the Central Universities(No.2022XJNY01)。
文摘Based on existing triaxial compression experimental data,a new empirical failure criterion with wide applicability was proposed considering hydrostatic pressure,second stress invariance,and maximum shear stress.Four fitting evaluation indicators were used to verify the consistency of the new failure criterion,and the differences with the other 6 failure criteria were discussed.The characteristics of the new failure criteria in the principal stress space were finally analyzed.The results indicate that(1)the new failure criterion exhibits strong predictive ability for triaxial experiments and has good applicability for both intact and jointed rocks;(2)the influence of hydrostatic pressure on the failure surface exhibits a non-linear trend,and different hydrostatic pressure also exhibits different distribution patterns on the deviatoric stress plane,with a distribution characteristic pattern of hexagonal snowflake-regular hexagon.The maximum shear stress has a torsional effect on the new criterion,in the three-dimensional failure surface.The parameters a and b of the rock have an impact on the failure surface morphology of the new criterion function on the offset surface.
文摘Fixed-bed reactors are generally considered the optimal choice for numerous multi-phase catalytic reactions due to their excellent performance and stability.However,conventional fixed beds often encounter challenges related to inadequate mass transfer and a high pressure drop caused by the non-uniform void fraction distribution.To enhance the overall performance of fixed beds,the impact of different packing configurations on performance was investigated.Experimental and simulation methods were used to investigate the fluid flow and mass transfer performances of various packed beds under different flow rates.It was found that structured beds exhibited a significantly lower pressure drop per unit length than conventional packed beds.Furthermore,the packing configurations had a critical role in improving the overall performance of fixed beds.Specifically,structured packed beds,particularly the H-2 packing configuration,effectively reduced the pressure drop per unit length and improved the mass transfer efficiency.The H-2 packing configuration consisted of two parallel strips of particles in each layer,with strips arranged perpendicularly between adjacent layers,and the spacing between the strips varied from layer to layer.
