Traditional Chinese medicine(TCM)has shown remarkable potential for treating liver fibrosis.In this study,to identify novel TCMs with antifibrotic properties,we used a technique called high-throughput sequencing-based...Traditional Chinese medicine(TCM)has shown remarkable potential for treating liver fibrosis.In this study,to identify novel TCMs with antifibrotic properties,we used a technique called high-throughput sequencing-based high-throughput screening(HTS2),which is based on RNA-mediated oligonucleotide annealing,selection,and ligation followed by sequencing.This technology achieved parallel and quantitative analysis of gene expression in response to thousands of drug treatments[1].展开更多
In two-dimensional(2D)layer-stacked materials,the twist angle between layers provides extensive freedom to explore novel physics and engineer remarkable thermal transport properties.We discovered that the cross-plane ...In two-dimensional(2D)layer-stacked materials,the twist angle between layers provides extensive freedom to explore novel physics and engineer remarkable thermal transport properties.We discovered that the cross-plane thermal conductivity of multilayer graphene can be effectively controlled by arranging the layers with two specific twist angles in a defined sequence.Disorderly aperiodic twisted graphene layers lead to the localization of phonons,substantially reducing the cross-plane thermal transport via the interference of coherent phonons.Weemployed non-equilibrium molecular dynamics simulations combined with machine learning approach,to study heat transport in the two-angle disordered multilayer stacks,and identified within the constrained structural space the optimal stacking sequence that can minimize the cross-plane thermal conductivity.Compared to pristine graphite,the optimized structure can reduce thermal conductivity by up to 80%.Through analysis of phonon transport properties across different structures,we revealed the underlying physical mechanism of phonon localization.展开更多
Designing metallic glasses in silico is a major challenge in materials science given their disordered atomic structure and the vast compositional space to explore.Here,wetackle this challenge by finding optimal compos...Designing metallic glasses in silico is a major challenge in materials science given their disordered atomic structure and the vast compositional space to explore.Here,wetackle this challenge by finding optimal compositions for target mechanical properties.We apply Bayesian exploration for the CuZrAl composition,a paradigmatic metallic glass known for its good glass forming ability.We exploit an automated loop with an online database,a Bayesian optimization algorithm,and molecular dynamics simulations.From the ubiquitous 50/50 CuZr starting point,we map the composition landscape,changing the ratio of elements and adding aluminum,to characterize the yield stress and the shear modulus.This approach demonstrates with relatively modest effort that the system has an optimal composition window for the yield stress around aluminum concentration cAl=15%and zirconium concentration cZr=30%.We also explore several cooling rates(“process parameters”)and find that the best mechanical properties for a composition result from being most affected by the cooling procedure.Our Bayesian approach paves the novel way for the design of metallic glasses with“small data”,with an eye toward both future in silico design and experimental applications exploiting this toolbox.展开更多
Photocatalytic oxidation of C(sp^(3))-H bonds using semiconducting catalysts offers a sustainable and promising route for value-added chemical production under milder conditions.However,the photocatalytic performance ...Photocatalytic oxidation of C(sp^(3))-H bonds using semiconducting catalysts offers a sustainable and promising route for value-added chemical production under milder conditions.However,the photocatalytic performance of semiconductor-based photocatalysts is severely restricted by the limited active sites and low photoredox activity.Herein,we doped redox-active W6+ions into TiO_(2)to produce W-doped TiO_(2)nanocrystals with unique photochromic properties.W-doping effectively optimizes light harvesting,promotes charge carrier separation,and enriches the active sites for efficient photocatalytic oxidation of C(sp^(3))-H bonds.In particular,10%W-doped TiO_(2)nanocrystals demonstrate exceptional acetophenone production of 235 mmol g-1 under 437 nm light irradiation,which is 16 times higher than that of pure TiO_(2)nanocrystals.Furthermore,mechanistic analyses suggest that the photochromic effect-induced W5+-Ovs-Ti3+(oxygen vacancies denoted by Ovs)active sites in W-doped TiO_(2)nanocrystals act as electron trapping centers to capture and store photogenerated electrons,promoting the photogenerated holes to activate C(sp^(3))-H bonds.Moreover,the Ovs and stored photogenerated electrons on the active sites significantly enhance the adsorption and activation of O_(2)to O_(2)^(˙-).These O_(2)^(˙-)can directly react with benzylic C(sp^(3))^(˙) radicals upon light irradiation,generating acetophenone and thereby enhancing photocatalytic performance.This work showcases a feasible strategy to realize highly efficient ethylbenzene oxidation by designing photochromic photocatalysts.展开更多
Rutin is a widely used natural antioxidant and possesses metal ion chelation properties.We used high performance liquid chromatography(HPLC)to analyze rutin in samples from four medicinal plants,obtained from the diss...Rutin is a widely used natural antioxidant and possesses metal ion chelation properties.We used high performance liquid chromatography(HPLC)to analyze rutin in samples from four medicinal plants,obtained from the dissolution of aqueous extracts in two different solvents.The results showed that the peak areas for rutin in the samples dissolved in 15%formic acid-methanol were significantly larger than those from the samples dissolved in methanol alone.展开更多
In this paper,we describe the preparations of inorganic noncentrosymmetric(NCS)chalcogenides and their infrared nonlinear optical properties.We present a reasonable synthesis of inorganic NCS compounds by considering ...In this paper,we describe the preparations of inorganic noncentrosymmetric(NCS)chalcogenides and their infrared nonlinear optical properties.We present a reasonable synthesis of inorganic NCS compounds by considering the genetic development processes of a living organism.The basic unit having an NCS structure is selected as a chromophore of NCS materials.The NCS compounds are obtained from the NCS chromophore development of normal growth.Chromophore development is an alienation process of growth if the NCS compound is not formed by an NCS chromophore.The normal development of the NCS chromophores(SnS_(4))and(Sn_(2)S_(3))affords the NCS crystal of Ba_(7)Sn_(5)S_(15);and the normal development of the NCS chromophores of(BiS_(5))and(InS_(4))affords a compound of Ba2BiInS_(5)maintaining an NCS structure.In both of them,the Ba^(2+)ions are a charge-compensating agent.The NCS crystals SnGa_(4)Q_(7)(Q=S,Se)were obtained from NCS chromophores of(GaQ_(4))and(SnQ_(4)).However,the centrosymmetric(CS)compound of Ba_(6)Sn_(7)S_(2)0was obtained because the development of NCS chromophores of the(SnS_(4))and(SnS_(5))is alienated from the normal process of growth.We give more examples of the NCS chromophore development of normal and alienable processes in this paper.For NCS compounds,we have examined their nonlinear optical(NLO)properties of micro-crystals(powders)and the electronic origin of the NLO response.The intensity of second harmonic generation(SHG),laser-induced damage threshold(LIDT),and infrared transparency were measured,and the conversion efficiency,figure of merit(FOM),and energy band structure were calculated for these NCS compound materials.It is found that the NCS materials of SnGa_(4)Q_(7)(Q=S,Se)possess large conversion efficiencies,high damage threshold and wide transparencies in the mid-infrared region.Moreover,the study of the micro-mechanism elucidates that the stereochemically active lone-pair electrons of Sn^(2+)can significantly improve the polarity of the[SnQ_(4)]chromophore.Their large NLO responses originate from the covalent interactions of Sn–Q and the cooperative effects of polarities between the chromophores[SnQ_(4)]and[GaQ_(4)].It is also found that the Ba_(7)Sn_(5)S_(15)material has type-I phase-matchability,and that the SHG conversion efficiency and FOM are about twice that of AgGaS_(2)at the saturated particle size(particle size of 150–212μm).The Ba_(8)Sn_(4)S_(15)is not a phase-matching material.The SHG intensity and conversion efficiency of Ba_(8)Sn_(4)S_(15)are separately about 250 times those ofα-SiO_(2),and the SHG intensity and conversion efficiency are separately about 10 times those of AgGaS_(2)at the particle size of 25–45μm.展开更多
文摘Traditional Chinese medicine(TCM)has shown remarkable potential for treating liver fibrosis.In this study,to identify novel TCMs with antifibrotic properties,we used a technique called high-throughput sequencing-based high-throughput screening(HTS2),which is based on RNA-mediated oligonucleotide annealing,selection,and ligation followed by sequencing.This technology achieved parallel and quantitative analysis of gene expression in response to thousands of drug treatments[1].
基金supported by National Key Research and Development Program of China(No.2023YFB4603801)National Natural Science Foundation of China(Nos.52176173,21FAA02809)+3 种基金Guangdong Innovative and Entrepreneurial Research Team Program(2021ZT09L227)Guangdong Basic and Applied Basic Research Foundation(Nos.2020A1515110192,2022A1515010710,2023B1515040023)Fundamental Research Funds for the Central Universities(22hytd08)The calculations reported were partially performed on resources provided by the Guangdong Provincial Key Laboratory of Magnetoelectric Physics and Devices(No.2022B1212010008).
文摘In two-dimensional(2D)layer-stacked materials,the twist angle between layers provides extensive freedom to explore novel physics and engineer remarkable thermal transport properties.We discovered that the cross-plane thermal conductivity of multilayer graphene can be effectively controlled by arranging the layers with two specific twist angles in a defined sequence.Disorderly aperiodic twisted graphene layers lead to the localization of phonons,substantially reducing the cross-plane thermal transport via the interference of coherent phonons.Weemployed non-equilibrium molecular dynamics simulations combined with machine learning approach,to study heat transport in the two-angle disordered multilayer stacks,and identified within the constrained structural space the optimal stacking sequence that can minimize the cross-plane thermal conductivity.Compared to pristine graphite,the optimized structure can reduce thermal conductivity by up to 80%.Through analysis of phonon transport properties across different structures,we revealed the underlying physical mechanism of phonon localization.
基金supported by the European Union Horizon 2020 research and innovation program under grant agreement no.857470 and from the European Regional Development Fund via the Foundation for Polish Science International Research Agenda PLUS program grant No.MAB PLUS/2018/8support from the Academy of Finland(361245 and 317464)+4 种基金from the Finnish Cultural Foundation.S.B.acknowledges support from the National Science Center in Poland through the SONATA BIS grant DEC-2023/50/E/ST3/00569from the Foundation for Polish Science in Poland through the FIRST TEAM FENG.02.02-IP.05-0177/23 projectsupport from the FinnCERES flagship(151830423)Business Finland(211835,211909,and 211989)Future Makers programs.The authors acknowledge the computational resources provided by the Aalto University School of Science“Science-IT”project.
文摘Designing metallic glasses in silico is a major challenge in materials science given their disordered atomic structure and the vast compositional space to explore.Here,wetackle this challenge by finding optimal compositions for target mechanical properties.We apply Bayesian exploration for the CuZrAl composition,a paradigmatic metallic glass known for its good glass forming ability.We exploit an automated loop with an online database,a Bayesian optimization algorithm,and molecular dynamics simulations.From the ubiquitous 50/50 CuZr starting point,we map the composition landscape,changing the ratio of elements and adding aluminum,to characterize the yield stress and the shear modulus.This approach demonstrates with relatively modest effort that the system has an optimal composition window for the yield stress around aluminum concentration cAl=15%and zirconium concentration cZr=30%.We also explore several cooling rates(“process parameters”)and find that the best mechanical properties for a composition result from being most affected by the cooling procedure.Our Bayesian approach paves the novel way for the design of metallic glasses with“small data”,with an eye toward both future in silico design and experimental applications exploiting this toolbox.
基金supported by the National Natural Science Foundation of China(Grant No.22479063 and 22401110)the Natural Science Foundation of Shandong Province(No.ZR2019JQ15,ZR2024QB095,ZR2024QB097)+1 种基金the Youth Innovation Team of Higher Education Institutions in Shandong Province(2024KJH105)the Taishan Scholar Foundation of Shandong Province(tstp20221131).
文摘Photocatalytic oxidation of C(sp^(3))-H bonds using semiconducting catalysts offers a sustainable and promising route for value-added chemical production under milder conditions.However,the photocatalytic performance of semiconductor-based photocatalysts is severely restricted by the limited active sites and low photoredox activity.Herein,we doped redox-active W6+ions into TiO_(2)to produce W-doped TiO_(2)nanocrystals with unique photochromic properties.W-doping effectively optimizes light harvesting,promotes charge carrier separation,and enriches the active sites for efficient photocatalytic oxidation of C(sp^(3))-H bonds.In particular,10%W-doped TiO_(2)nanocrystals demonstrate exceptional acetophenone production of 235 mmol g-1 under 437 nm light irradiation,which is 16 times higher than that of pure TiO_(2)nanocrystals.Furthermore,mechanistic analyses suggest that the photochromic effect-induced W5+-Ovs-Ti3+(oxygen vacancies denoted by Ovs)active sites in W-doped TiO_(2)nanocrystals act as electron trapping centers to capture and store photogenerated electrons,promoting the photogenerated holes to activate C(sp^(3))-H bonds.Moreover,the Ovs and stored photogenerated electrons on the active sites significantly enhance the adsorption and activation of O_(2)to O_(2)^(˙-).These O_(2)^(˙-)can directly react with benzylic C(sp^(3))^(˙) radicals upon light irradiation,generating acetophenone and thereby enhancing photocatalytic performance.This work showcases a feasible strategy to realize highly efficient ethylbenzene oxidation by designing photochromic photocatalysts.
基金supported by the Open Project of Engineering Center of Jiangxi University for Fine Chemicals[grant number KFGJ18016]the Jiangxi Science and Technology Normal University Undergraduate Research Fund Project[grant number 20191303043 and 20191303045].
文摘Rutin is a widely used natural antioxidant and possesses metal ion chelation properties.We used high performance liquid chromatography(HPLC)to analyze rutin in samples from four medicinal plants,obtained from the dissolution of aqueous extracts in two different solvents.The results showed that the peak areas for rutin in the samples dissolved in 15%formic acid-methanol were significantly larger than those from the samples dissolved in methanol alone.
基金supported by the National Basic Research Program of China(grant no.2014CB845605)the National Natural Science Foundation of China(21173225,91222204 and 21101156).
文摘In this paper,we describe the preparations of inorganic noncentrosymmetric(NCS)chalcogenides and their infrared nonlinear optical properties.We present a reasonable synthesis of inorganic NCS compounds by considering the genetic development processes of a living organism.The basic unit having an NCS structure is selected as a chromophore of NCS materials.The NCS compounds are obtained from the NCS chromophore development of normal growth.Chromophore development is an alienation process of growth if the NCS compound is not formed by an NCS chromophore.The normal development of the NCS chromophores(SnS_(4))and(Sn_(2)S_(3))affords the NCS crystal of Ba_(7)Sn_(5)S_(15);and the normal development of the NCS chromophores of(BiS_(5))and(InS_(4))affords a compound of Ba2BiInS_(5)maintaining an NCS structure.In both of them,the Ba^(2+)ions are a charge-compensating agent.The NCS crystals SnGa_(4)Q_(7)(Q=S,Se)were obtained from NCS chromophores of(GaQ_(4))and(SnQ_(4)).However,the centrosymmetric(CS)compound of Ba_(6)Sn_(7)S_(2)0was obtained because the development of NCS chromophores of the(SnS_(4))and(SnS_(5))is alienated from the normal process of growth.We give more examples of the NCS chromophore development of normal and alienable processes in this paper.For NCS compounds,we have examined their nonlinear optical(NLO)properties of micro-crystals(powders)and the electronic origin of the NLO response.The intensity of second harmonic generation(SHG),laser-induced damage threshold(LIDT),and infrared transparency were measured,and the conversion efficiency,figure of merit(FOM),and energy band structure were calculated for these NCS compound materials.It is found that the NCS materials of SnGa_(4)Q_(7)(Q=S,Se)possess large conversion efficiencies,high damage threshold and wide transparencies in the mid-infrared region.Moreover,the study of the micro-mechanism elucidates that the stereochemically active lone-pair electrons of Sn^(2+)can significantly improve the polarity of the[SnQ_(4)]chromophore.Their large NLO responses originate from the covalent interactions of Sn–Q and the cooperative effects of polarities between the chromophores[SnQ_(4)]and[GaQ_(4)].It is also found that the Ba_(7)Sn_(5)S_(15)material has type-I phase-matchability,and that the SHG conversion efficiency and FOM are about twice that of AgGaS_(2)at the saturated particle size(particle size of 150–212μm).The Ba_(8)Sn_(4)S_(15)is not a phase-matching material.The SHG intensity and conversion efficiency of Ba_(8)Sn_(4)S_(15)are separately about 250 times those ofα-SiO_(2),and the SHG intensity and conversion efficiency are separately about 10 times those of AgGaS_(2)at the particle size of 25–45μm.
