Structural design of organic battery electrode materials:from DFT to artificial intelligence

Redox-active organic materials are emerging as the new playground for the design of new exciting battery materials for rechargeable batteries because of the merits including structural diversity and tunable electrochemical properties that are not easily accessible for the inorganic counterparts.More importantly,the sustainability developed by using naturally abundant chemical elements(C,H,N,O and S) makes them as an ideal alternative material for Li-ion batteries(LIBs).However,the identification and screening of proper organic materials is still challenging in the past decades.Assisted by the artificial intelligence,this review will give a summary of the theoretical design aspects of redox-active organic materials from densityfunctional theory(DFT) to machine learning(ML) methods in the past two decades,with a particular emphasis on the calculation method to predict the chemical/electrochemical stability and reversibility.This review will also analyze and discuss the challenges and perspectives for the development of organic battery materials.

Diagnostic efficacy of virtual organ computer-assisted analysis in measuring the volume ratio of subchorionic hematoma with serum progesterone

BACKGROUND Subchorionic hematoma(SCH)is a common complication in early pregnancy characterized by the accumulation of blood between the uterine wall and the chorionic membrane.SCH can lead to adverse pregnancy outcomes such as miscarriage,preterm birth,and other complications.Early detection and accurate assessment of SCH are crucial for appropriate management and improved pregnancy outcomes.AIM To evaluate the diagnostic efficacy of virtual organ computer-assisted analysis(VOCAL)in measuring the volume ratio of SCH to gestational sac(GS)combined with serum progesterone on early pregnancy outcomes in patients with SCH.METHODS A total of 153 patients with SCH in their first-trimester pregnancies between 6 and 11 wk were enrolled.All patients were followed up until a gestational age of 20 wk.The parameters of transvaginal two-dimensional ultrasound,including the circumference of SCH(Cs),surface area of SCH(Ss),circumference of GS(Cg),and surface area of GS(Sg),and the parameters of VOCAL with transvaginal three-dimensional ultrasound,including the three-dimensional volume of SCH(3DVs)and GS(3DVg),were recorded.The size of the SCH and its ratio to the GS size(Cs/Cg,Ss/Sg,3DVs/3DVg)were recorded and compared.RESULTS Compared with those in the normal pregnancy group,the adverse pregnancy group had higher Cs/Cg,Ss/Sg,and 3DVs/3DVg ratios(P<0.05).When 3DVs/3DVg was 0.220,the highest predictive performance predicted adverse pregnancy outcomes,resulting in an AUC of 0.767,and the sensitivity,specificity were 70.2%,75%respectively.VOCAL measuring 3DVs/3DVg combined with serum progesterone gave a diagnostic AUC of 0.824 for early pregnancy outcome in SCH patients,with a high sensitivity of 82.1%and a specificity of 72.1%,which showed a significant difference between AUC.CONCLUSION VOCAL-measured 3DVs/3DVg effectively quantifies the severity of SCH,while combined serum progesterone better predicts adverse pregnancy outcomes.

Designing nonlinear thermal devices and metamaterials under the Fourier law: A route to nonlinear thermotics

Nonlinear heat transfer can be exploited to reveal novel transport phenomena and thus enhance people’s ability to manipulate heat flux at will.However,there has not been a mature discipline called nonlinear thermotics like its counterpart in optics or acoustics to make a systematic summary of relevant researches.In the current review,we focus on recent progress in an important part of nonlinear heat transfer,i.e.,tailoring nonlinear thermal devices and metamaterials under the Fourier law,especially with temperature-dependent thermal conductivities.We will present the basic designing techniques including solving the equation directly and the transformation theory.Tuning nonlinearity coming from multi-physical effects,and how to calculate effective properties of nonlinear conductive composites using the effective medium theory are also included.Based on these theories,researchers have successfully designed various functional materials and devices such as the thermal diodes,thermal transistors,thermal memory elements,energy-free thermostats,and intelligent thermal materials,and some of them have also been realized in experiments.Further,these phenomenological works can provide a feasible route for the development of nonlinear thermotics.