A review of interaction mechanisms and microscopic simulation methods for CO_(2)-water-rock system

This work systematically reviews the complex mechanisms of CO_(2)-water-rock interactions,microscopic simulations of reactive transport(dissolution,precipitation and precipitate migration)in porous media,and microscopic simulations of CO_(2)-water-rock system.The work points out the key issues in current research and provides suggestions for future research.After injection of CO_(2) into underground reservoirs,not only conventional pressure-driven flow and mass transfer processes occur,but also special physicochemical phenomena like dissolution,precipitation,and precipitate migration.The coupling of these processes causes complex changes in permeability and porosity parameters of the porous media.Pore-scale microscopic flow simulations can provide detailed information within the three-dimensional pore and throat space and explicitly observe changes in the fluid-solid interfaces of porous media during reactions.At present,the research has limitations in the decoupling of complex mechanisms,characterization of differential multi-mineral reactions,precipitation generation mechanisms and characterization(crystal nucleation and mineral detachment),simulation methods for precipitation-fluid interaction,and coupling mechanisms of multiple physicochemical processes.In future studies,it is essential to innovate experimental methods to decouple“dissolution-precipitation-precipitate migration”processes,improve the accuracy of experimental testing of minerals geochemical reaction-related parameters,build reliable characterization of various precipitation types,establish precipitation-fluid interaction simulation methods,coordinate the boundary conditions of different physicochemical processes,and,finally,achieve coupled flow simulation of“dissolution-precipitation-precipitate migration”within CO_(2)-water-rock systems.

Quantitative determination of anti-structured defects applied to alloys of a wide chemical range

Anti-structured defects bridge atom migration among heterogeneous sublattices facilitating diffusion but could also result in the collapse of ordered structure.Component distribution Ni（75）AlxV（25-x） alloys are investigated using a microscopic phase field model to illuminate relations between anti-structured defects and composition,precipitate order,precipitate type,and phase stability.The Ni（75）AlxV（25-x） alloys undergo single Ni3V（stage Ⅰ）,dual Ni3Al and Ni3V（stage Ⅱ with Ni3V prior;and stage Ⅲ with Ni3Al prior）,and single Ni3Al（stage Ⅳ） with enhanced aluminum level.For Ni3V phase,anti-structured defects（V（Ni1）,Niy,except V（Ni2）） and substitution defects（Al（Ni1）,Al（Ni2）,Alv） exhibit a positive correlation to aluminum in stage I,the positive trend becomes to negative correlation or smooth during stage Ⅱ.For Ni3 Al phase,anti-structured defects（Al（Ni）,Ni（Al）） and substitution defects（V（Ni）,V（Al）） have a positive correlation to aluminum in stage Ⅱ,but Ni（Al） goes down since stage Ⅲ and lasts to stage Ⅳ.V（Ni） and V（Al） fluctuate when Ni3Al precipitates prior,but go down drastically in stageⅣ.Precipitate type conversion of single Ni3V/dual（Ni3V＋Ni3Al） affects Ni3V defects,while dual（Ni3V＋Ni3Al）/single Ni3 Al has little effect on Ni3Al defects.Precipitate order swap occurred in the dual phase region affects on Ni3Al defects but not on Ni3V.