A microscopic understanding of the complex solute-defect interaction is pivotal for optimizing the alloy’s macroscopic mechanical properties.Simulating solute segregation in a plastically deformed crystalline system ...A microscopic understanding of the complex solute-defect interaction is pivotal for optimizing the alloy’s macroscopic mechanical properties.Simulating solute segregation in a plastically deformed crystalline system at atomic resolution remains challenging.The objective is to efficiently model and predict a phys-ically informed segregated solute distribution rather than simulating a series of diffusion kinetics.To ad-dress this objective,we coupled molecular dynamics(MD)and Monte Carlo(MC)methods using a novel method based on virtual atoms technique.We applied our MD-MC coupling approach to model off-lattice carbon(C)solute segregation in nanoindented Fe-C samples containing complex dislocation networks.Our coupling framework yielded the final configuration through efficient parallelization and localized en-ergy computations,showing C Cottrell atmospheres near dislocations.Different initial C concentrations resulted in a consistent trend of C atoms migrating from less crystalline distortion to high crystalline distortion regions.Besides unraveling the strong spatial correlation between local C concentration and defect regions,our results revealed two crucial aspects of solute segregation preferences:(1)defect ener-getics hierarchy and(2)tensile strain fields near dislocations.The proposed approach is generic and can be applied to other material systems as well.展开更多
In this work,we proposed a strategy for the hydrolysis of native corn starch after the treatment of corn starch in an ionic liquid aqueous solution,and it is an awfully“green”and simple means to obtain starch with l...In this work,we proposed a strategy for the hydrolysis of native corn starch after the treatment of corn starch in an ionic liquid aqueous solution,and it is an awfully“green”and simple means to obtain starch with low molecular weight and amorphous state.X-ray diffraction results revealed that the natural starch crystalline region was largely disrupted by ionic liquid owing to the broken intermolecular and intramolecular hydrogen bonds.After hydrolysis,the morphology of starch changed from particles of native corn starch into little pieces,and their molecular weight could be effectively regulated during the hydrolysis process,and also the hydrolyzed starch samples exhibited decreased thermal stability with the extension of hydrolysis time.This work would counsel as a powerful tool for the development of native starch in realistic applications.展开更多
THE mechanical response and deformation mechanisms of pure nickel under nanoindentation were systematically investigated using molecular dynamics(MD)simulations,with a particular focus on the novel interplay between c...THE mechanical response and deformation mechanisms of pure nickel under nanoindentation were systematically investigated using molecular dynamics(MD)simulations,with a particular focus on the novel interplay between crystallographic orientation,grain boundary(GB)proximity,and pore characteristics(size/location).This study compares single-crystal nickel models along[100],[110],and[111]orientations with equiaxed polycrystalline models containing 0,1,and 2.5 nm pores in surface and subsurface configurations.Our results reveal that crystallographic anisotropy manifests as a 24.4%higher elastic modulus and 22.2%greater hardness in[111]-oriented single crystals compared to[100].Pore-GB synergistic effects are found to dominate the deformation behavior:2.5 nm subsurface pores reduce hardness by 25.2%through stress concentration and dislocation annihilation at GBs,whereas surface pores enable mechanical recovery via accelerated dislocation generation post-collapse.Additionally,size-dependent deformation regimes were identified,with 1 nm pores inducing negligible perturbation due to rapid atomic rearrangement,in contrast with persistent softening in 2.5 nm pores.These findings establish atomic-scale design principles for defect engineering in nickel-based aerospace components,demonstrating how crystallographic orientation,pore configuration,and GB interactions collectively govern nanoindentation behavior.展开更多
Molecular hydrogen(H2)demonstrates selective antioxidant and anti-inflammatory properties with therapeutic potential across musculoskeletal conditions including osteoarthritis,rheumatoid arthritis,exercise-induced mus...Molecular hydrogen(H2)demonstrates selective antioxidant and anti-inflammatory properties with therapeutic potential across musculoskeletal conditions including osteoarthritis,rheumatoid arthritis,exercise-induced muscle damage,chronic pain syndromes,tendinopathies,and muscle atrophy.This review critically evaluates preclinical and clinical evidence for H2 therapy and identifies research gaps.A comprehensive search of PubMed,EMBASE,and Cochrane Library(up to April 2025)yielded 45 eligible studies:25 preclinical and 20 clinical trials.Preclinical models consistently showed reductions in reactive oxygen species,inflammatory cytokines,and improved cell viability.Clinical trials reported symptomatic relief in osteoarthritis,decreased Disease Activity Score 28 in rheumatoid arthritis,and accelerated clearance of muscle damage markers.Delivery methods varied-hydrogen-rich water,gas inhalation,and saline infusion-hindering direct comparison.Mechanistic biomarkers were inconsistently reported,limiting understanding of target engagement.Common limitations included small sample sizes,short durations,and protocol heterogeneity.Despite these constraints,findings suggest H2 may serve as a promising adjunctive therapy via antioxidant,anti-inflammatory,and cytoprotective mechanisms.Future research should prioritize standardized delivery protocols,robust mechanistic endpoints,and longer-term randomized trials to validate clinical efficacy and optimize therapeutic strategies.展开更多
The microbial degradation of aromatic organic pollutants is incomplete due to their metabolic characteristics,which can easily produce certain highly toxic intermediates.Therefore,this article designs a dual template ...The microbial degradation of aromatic organic pollutants is incomplete due to their metabolic characteristics,which can easily produce certain highly toxic intermediates.Therefore,this article designs a dual template molec-ularly imprinted sensor(DTMIP/Fe-Mn@C)for iron manganese metal nanomaterials,prepared Fe-Mn@C com-posite materials by a one pot method were coated on the surface of glassy carbon electrodes and covered with molecularly imprinted membranes through electropolymerization and elution methods,achieving real-time de-tection of specific intermediate products 2-methylbutyric acid(2-MBA)and 3-methylbutyric acid(3-MBA)de-graded by azo dyes.In order to determine the detection sensitivity and intensity range of the sensor,optimization experiments were conducted on various parameters that affect the detection performance,such as the type of func-tional monomer and its composition ratio with the template molecule,detection time window,environmental pH value,etc.Finally,o-Phenylenediamine was determined as the functional monomer,with a molar ratio of 1:1:6 to the template molecules 2-MBA and 3-MBA.Electrochemical testing was conducted in a neutral environment with an incubation time of 5 min and pH=7.The results indicate that the sensor has a relatively wide detection range,high sensitivity,obvious recognition features,and excellent stability for 2-MBA and 3-MBA.This new dual template molecularly imprinted sensor can quickly and accurately determine the safety of highly toxic interme-diates in the degradation process of aromatic organic pollutants,providing a theoretical basis and application potential for trace detection and real-time monitoring.展开更多
Colorectal cancer(CRC)is one of the most molecularly heterogeneous malignancies,with complexity that extends far beyond traditional histopathological classifications.The consensus molecular subtypes(CMS)established in...Colorectal cancer(CRC)is one of the most molecularly heterogeneous malignancies,with complexity that extends far beyond traditional histopathological classifications.The consensus molecular subtypes(CMS)established in 2015 brought a marked advancement in the taxonomy of CRC,consolidating six classification systems into four novel subtypes,which focus on vital gene expression patterns and clinical and prognostic outcomes.However,nearly a decade of clinical experience with CMS classification has revealed fundamental limitations that underscore the inadequacy of any single classification system for capturing the full spectrum of CRC biology.The inherent challenges of the current paradigm are multifaceted.In the CMS classification,mixed phenotypes that remain unclassifiable constitute 13%of CRC cases.This reflects the remarkable heterogeneity that CRC shows.The tumor budding regions reflect the molecular shift due to CMS 2 to CMS 4 switching,causing further heterogeneity.Moreover,the reliance on bulk RNA sequencing fails to capture the spatial organization of molecular signatures within tumors and the critical contributions of the tumor microenvironment.Recent technological advances in spatial transcriptomics,singlecell RNA sequencing,and multi-omic integration have revealed the limitations of transcriptome-only classifications.The emergence of CRC intrinsic subtypes that attempt to remove microenvironmental contributions,pathway-derived subtypes,and stem cell-based classifications demonstrates the field’s recognition that multiple complementary classification systems are necessary.These newer molecular subtypes are not discrete categories but biological continua,thus highlighting that the vast molecular landscape is a tapestry of interlinked features,not rigid subtypes.Multiple technical hurdles cause difficulty in implementing the clinical translation of these newer molecular subtypes,including gene signature complexity,platform-dependent variations,and the difficulty of getting and preserving fresh frozen tissue.CMS 4 shows a poor prognostic outcome among the CMS subtypes,while CMS 1 is associated with poor survival in metastatic cases.However,the predictive value for definitive therapy remains subdued.Looking forward,the integration of artificial intelligence,liquid biopsy approaches,and real-time molecular monitoring promises to enable dynamic,multi-dimensional tumor characterization.The temporal and spatial complexity can only be captured by complementary molecular taxonomies rather than a single,unified system of CRC classification.Such an approach recognizes that different clinical questions–prognosis,treatment selection,resistance prediction–may require different molecular lenses,each optimized for specific clinical applications.This editorial advocates for a revolutionary change from pursuing a single“best”classification system toward a diverse approach that welcomes the molecular mosaic of CRC.Only through such comprehensive molecular characterization can we hope to achieve the promise of precision oncology for the diverse spectrum of patients with CRC.展开更多
Male breast cancer(MBC)is rare,representing 0.5%–1%of all breast cancers,but its incidence is increasing due to improved diagnostics and awareness.MBC typically presents in older men,is human epidermal growth factor ...Male breast cancer(MBC)is rare,representing 0.5%–1%of all breast cancers,but its incidence is increasing due to improved diagnostics and awareness.MBC typically presents in older men,is human epidermal growth factor receptor 2(HER2)-negative and estrogen receptor(ER)-positive,and lacks routine screening,leading to delayed diagnosis and advanced disease.Major risk factors include hormonal imbalance,radiation exposure,obesity,alcohol use,and Breast Cancer Gene 1 and 2(BRCA1/2)mutations.Clinically,it may resemble gynecomastia but usually appears as a unilateral,painless mass or nipple discharge.Advances in imaging and liquid biopsy have enhanced early detection.Molecular mechanisms involve hormonal signaling,HER2/epidermal growth factor receptor(EGFR)pathways,tumor suppressor gene alterations,and epigenetic changes.While standard treatments mirror those for female breast cancer,emerging options such as cyclin-dependent kinase 4 and 6(CDK4/6),and poly(ADP-ribose)polymerase(PARP)inhibitors,immunotherapy,and precision medicine are reshaping management.Incorporating artificial intelligence,molecular profiling,and male-specific clinical trials is essential to improve outcomes and bridge current diagnostic and therapeutic gaps.展开更多
Compared to the well-studied two-dimensional(2D)ferroelectricity,the appearance of 2D antiferroelectricity is much rarer,where local dipoles from the nonequivalent sublattices within 2D monolayers are oppositely orien...Compared to the well-studied two-dimensional(2D)ferroelectricity,the appearance of 2D antiferroelectricity is much rarer,where local dipoles from the nonequivalent sublattices within 2D monolayers are oppositely oriented.Using NbOCl_(2) monolayer with competing ferroelectric(FE)and antiferroelectric(AFE)phases as a 2D material platform,we demonstrate the emergence of intrinsic antiferroelectricity in NbOCl_(2) monolayer under experimentally accessible shear strain,along with new functionality associated with electric field-induced AFE-to-FE phase transition.Specifically,the complex configuration space accommodating FE and AFE phases,polarization switching kinetics,and finite temperature thermodynamic properties of 2D NbOCl_(2) are all accurately predicted by large-scale molecular dynamics simulations based on deep learning interatomic potential model.Moreover,room temperature stable antiferroelectricity with low polarization switching barrier and one-dimensional collinear polarization arrangement is predicted in shear-deformed NbOCl_(2) monolayer.The transition from AFE to FE phase in 2D NbOCl_(2) can be triggered by a low critical electric field,leading to a double polarization–electric(P–E)loop with small hysteresis.A new type of optoelectronic device composed of AFE-NbOCl_(2) is proposed,enabling electric“writing”and nonlinear optical“reading”logical operation with fast operation speed and low power consumption.展开更多
GNAO1-associated disorder is a rare disease and an example of developmental and epileptic encephalopathies.Caused by ca.150 different dominant missense mutations in the gene encoding the major neuronal G protein Gao,i...GNAO1-associated disorder is a rare disease and an example of developmental and epileptic encephalopathies.Caused by ca.150 different dominant missense mutations in the gene encoding the major neuronal G protein Gao,it spans a wide range of neurological clinical manifestations,that may include epileptic seizures,motor dysfunctions,developmental and intellectual delay,and other symptoms(Sáez González et al.,2023).展开更多
CrCoNi medium entropy alloy(MEA)fabricated by laser powder bed fusion(LPBF)benefits from its distinctive hierarchical microstructure and has great potential as a structural material.However,while the intriguing chemic...CrCoNi medium entropy alloy(MEA)fabricated by laser powder bed fusion(LPBF)benefits from its distinctive hierarchical microstructure and has great potential as a structural material.However,while the intriguing chemical short-range order(CSRO)widely exists in high/medium entropy alloys,its formation in the LPBF-built samples still lacks enough understanding.In this study,we verified its existence by fine transmission electron microscopy characterizations and utilized hybrid Monte Carlo/molecular dynamics simulations to investigate the features and effects of CSRO in LPBF-built CrCoNi MEA(AM model).Results showed that the CSRO fraction and the stacking fault energy of the AM model lie between those of the well-annealed and random solid solution counterparts.Among these models,the AM model exhibited the best strain hardening ability due to its highest capability to generate and store sessile dislocations.The results agreed well with existing data and provide guidance to the future development of LPBF-built CrCoNi MEA.展开更多
The diffusion and adsorption behaviors of benzene and propylene in zeolites MFI, MWW and BEA have been studied by molecular dynamics（MD） and grand canonical Monte Carlo（GCMC） simulations. The diffusion coefficient...The diffusion and adsorption behaviors of benzene and propylene in zeolites MFI, MWW and BEA have been studied by molecular dynamics（MD） and grand canonical Monte Carlo（GCMC） simulations. The diffusion coefficients of benzene and propylene in MFI, MWW and BEA zeolites were calculated by simulating the mean-square displacements（MSD） at 298 and 600 K. Benzene and propylene showed the different adsorption rules in the channels of the three zeolites. For propylene, the molecular loadings decreased in the order： BEA（linear channel）〉BEA （tortuous channel）〉MFI（linear channel）〉MWW（12-membered rings, 12MR channel）〉MFI（tortuous channel）〉MWW （10-membered rings, 10MR channel）; for benzene, the molecular loadings decreased in the order： BEA（linear chan-nel）〉BEA（tortuous channel）〉MWW（12MR channel）〉MFI（linear channel）〉MFI（tortuous channel）〉MWW（10MR channel）. Besides, the adsorption isotherms of benzene and propylene in the three zeolites at 298 and 443 K were simulated. The results show that the different factors influenced the molecular adsorption at various temperatures and pressures, leading to the different rules for the adsorption of benzene and propylene molecules in the zeolites. At a low pressure, the unfavorable energy would make the loadings of propylene lower than those of benzene. When pressure was higher than 0.25 kPa, the adsorption of benzene in MFI would nearly reach saturation.展开更多
针对多部位损伤(Multiple Site Damage,MSD)结构安全性评估问题,通过Monte-Carlo方法对MSD结构的失效概率进行预测和分析。首先,基于多孔铝板的多裂纹萌生试验,得出裂纹萌生寿命服从对数正态分布,为多裂纹萌生分析提供支持;通过多孔铝...针对多部位损伤(Multiple Site Damage,MSD)结构安全性评估问题,通过Monte-Carlo方法对MSD结构的失效概率进行预测和分析。首先,基于多孔铝板的多裂纹萌生试验,得出裂纹萌生寿命服从对数正态分布,为多裂纹萌生分析提供支持;通过多孔铝板的剩余强度试验得到铆钉孔直径、铆钉孔间距和裂纹萌生位置对结构剩余强度均有一定影响。其次,通过对裂纹萌生寿命分布进行随机抽样生成初始裂纹并使用组合法结合Paris公式,实现多裂纹随机扩展的模拟;在试验数据基础上,对传统的Irwin塑性区连通准则进行改进,发现改进的Irwin塑性区连通准则在孔间距大于10mm时的误差大大降低,并结合净截面屈服准则以获得更好的剩余强度预测结果;将随机性的裂纹萌生和扩展过程与确定性的剩余强度预测方法相结合,建立基于Monte-Carlo方法的MSD结构的失效概率预测模型。最后,通过算例分析,该模型能够得到MSD结构的失效概率曲线,实现结构安全性评估。结果表明MSD结构的失效概率会在短时间内迅速增加,需要在裂纹萌生寿命附近进行限制。展开更多
Amorphous and crystalline poly （chloro-p-xytylene） （PPX C） membranes are constructed by using a novel com- putational technique, that is, a combined method of NVT＋NPT-molecular dynamics （MD） and gradually reduc...Amorphous and crystalline poly （chloro-p-xytylene） （PPX C） membranes are constructed by using a novel com- putational technique, that is, a combined method of NVT＋NPT-molecular dynamics （MD） and gradually reducing the size （GRS） methods. The related free volumes are defined as homology clusters. Then the sorption and the permeation of gases in PPX C polymers are studied using grand canonical Monte Carlo （GCMC） and NVT-MD methods. The results show that the crystalline PPX C membranes provide smaller free volumes for absorbing or transferring gases relative to the amorphous PPX C area. The gas sorption in PPX C membranes mainly belongs to the physical one, and H bonds can appear obviously in the amorphous area. By cluster analyzing on the mean square displacement of gases, we find that gases walk along the x axis in the crystalline area and walk randomly in the amorphous area. The calculated permeability coefficients are close to the experimental data.展开更多
Three-dimensional（3-D） coarse-grained Monte Carlo algorithms were used to simulate the conformations of swollen hydrogels formed by copper（I）-catalyzed azide-alkyne cycloaddition（Cu AAC）. The simulation consists...Three-dimensional（3-D） coarse-grained Monte Carlo algorithms were used to simulate the conformations of swollen hydrogels formed by copper（I）-catalyzed azide-alkyne cycloaddition（Cu AAC）. The simulation consists of three successive steps including diffusion, cross-linking and relaxation. The cross-linking of multifunctional reaction sites is simulated instantly followed by fast crosslinking. In order to explore the validity of this approach pristine poly（ethylene glycol）（PEG） hydrogels with tri- and tetra-functional reaction sites（G3 and G4 respectively） were prepared and characterized. The data from the simulations were found to be in good agreement with experimental results such as PEG lengths between crosslinks, pore volume and pore radius distribution, indicating the validity of the modeling algorithm. The calculated PEG lengths in G3 and G4 networks are close（≈ 4.6 nm）. The 3-D visual topological structure of the hydrogel network suggests that the ＂ideal＂ hydrogel is far from cubic, diamond or any well defined structures of regular repeating cells.展开更多
The variational and diffusion Monte Carlo approaches are used to study the ground-state properties of a hydrogen molecular ion in a spheroidal box. In this work, we successfully treat the zero-point motion of protons ...The variational and diffusion Monte Carlo approaches are used to study the ground-state properties of a hydrogen molecular ion in a spheroidal box. In this work, we successfully treat the zero-point motion of protons in the same formalism with as of electrons and avoid the Born–Oppenheimer approximation in density function theory. The study shows that the total energy increases with the decrease in volume, and that the distance between protons decreases as the pressure increases.Considering the motion of protons, the kinetic energy of the electron is higher than that of the fixed model under the same conditions and increases by 5%. The kinetic energy of the proton is found to be small under high pressure, which is only a fraction of the kinetic energy of the electron.展开更多
基金the funding from the Ger-man Research Foundation(DFG)-BE 5360/1-1 and ThyssenKrupp Europe.
文摘A microscopic understanding of the complex solute-defect interaction is pivotal for optimizing the alloy’s macroscopic mechanical properties.Simulating solute segregation in a plastically deformed crystalline system at atomic resolution remains challenging.The objective is to efficiently model and predict a phys-ically informed segregated solute distribution rather than simulating a series of diffusion kinetics.To ad-dress this objective,we coupled molecular dynamics(MD)and Monte Carlo(MC)methods using a novel method based on virtual atoms technique.We applied our MD-MC coupling approach to model off-lattice carbon(C)solute segregation in nanoindented Fe-C samples containing complex dislocation networks.Our coupling framework yielded the final configuration through efficient parallelization and localized en-ergy computations,showing C Cottrell atmospheres near dislocations.Different initial C concentrations resulted in a consistent trend of C atoms migrating from less crystalline distortion to high crystalline distortion regions.Besides unraveling the strong spatial correlation between local C concentration and defect regions,our results revealed two crucial aspects of solute segregation preferences:(1)defect ener-getics hierarchy and(2)tensile strain fields near dislocations.The proposed approach is generic and can be applied to other material systems as well.
文摘In this work,we proposed a strategy for the hydrolysis of native corn starch after the treatment of corn starch in an ionic liquid aqueous solution,and it is an awfully“green”and simple means to obtain starch with low molecular weight and amorphous state.X-ray diffraction results revealed that the natural starch crystalline region was largely disrupted by ionic liquid owing to the broken intermolecular and intramolecular hydrogen bonds.After hydrolysis,the morphology of starch changed from particles of native corn starch into little pieces,and their molecular weight could be effectively regulated during the hydrolysis process,and also the hydrolyzed starch samples exhibited decreased thermal stability with the extension of hydrolysis time.This work would counsel as a powerful tool for the development of native starch in realistic applications.
基金The National Natural Science Foundation of China(Grant No.12462006)Beijing Institute of Structure and Environment Engineering Joint Innovation Fund(No.BQJJ202414).
文摘THE mechanical response and deformation mechanisms of pure nickel under nanoindentation were systematically investigated using molecular dynamics(MD)simulations,with a particular focus on the novel interplay between crystallographic orientation,grain boundary(GB)proximity,and pore characteristics(size/location).This study compares single-crystal nickel models along[100],[110],and[111]orientations with equiaxed polycrystalline models containing 0,1,and 2.5 nm pores in surface and subsurface configurations.Our results reveal that crystallographic anisotropy manifests as a 24.4%higher elastic modulus and 22.2%greater hardness in[111]-oriented single crystals compared to[100].Pore-GB synergistic effects are found to dominate the deformation behavior:2.5 nm subsurface pores reduce hardness by 25.2%through stress concentration and dislocation annihilation at GBs,whereas surface pores enable mechanical recovery via accelerated dislocation generation post-collapse.Additionally,size-dependent deformation regimes were identified,with 1 nm pores inducing negligible perturbation due to rapid atomic rearrangement,in contrast with persistent softening in 2.5 nm pores.These findings establish atomic-scale design principles for defect engineering in nickel-based aerospace components,demonstrating how crystallographic orientation,pore configuration,and GB interactions collectively govern nanoindentation behavior.
文摘Molecular hydrogen(H2)demonstrates selective antioxidant and anti-inflammatory properties with therapeutic potential across musculoskeletal conditions including osteoarthritis,rheumatoid arthritis,exercise-induced muscle damage,chronic pain syndromes,tendinopathies,and muscle atrophy.This review critically evaluates preclinical and clinical evidence for H2 therapy and identifies research gaps.A comprehensive search of PubMed,EMBASE,and Cochrane Library(up to April 2025)yielded 45 eligible studies:25 preclinical and 20 clinical trials.Preclinical models consistently showed reductions in reactive oxygen species,inflammatory cytokines,and improved cell viability.Clinical trials reported symptomatic relief in osteoarthritis,decreased Disease Activity Score 28 in rheumatoid arthritis,and accelerated clearance of muscle damage markers.Delivery methods varied-hydrogen-rich water,gas inhalation,and saline infusion-hindering direct comparison.Mechanistic biomarkers were inconsistently reported,limiting understanding of target engagement.Common limitations included small sample sizes,short durations,and protocol heterogeneity.Despite these constraints,findings suggest H2 may serve as a promising adjunctive therapy via antioxidant,anti-inflammatory,and cytoprotective mechanisms.Future research should prioritize standardized delivery protocols,robust mechanistic endpoints,and longer-term randomized trials to validate clinical efficacy and optimize therapeutic strategies.
基金supported by the Bingtuan Industrial Technology Research Institute,Bingtuan New materials Research Institute innovation platform project,Research initiation project of Shihezi University(No.RCZK202330)the Science and Technology Program-Regional Innovation Guidance Program(No.2023ZD080)Tianchi Talent Project(No.CZ002735).
文摘The microbial degradation of aromatic organic pollutants is incomplete due to their metabolic characteristics,which can easily produce certain highly toxic intermediates.Therefore,this article designs a dual template molec-ularly imprinted sensor(DTMIP/Fe-Mn@C)for iron manganese metal nanomaterials,prepared Fe-Mn@C com-posite materials by a one pot method were coated on the surface of glassy carbon electrodes and covered with molecularly imprinted membranes through electropolymerization and elution methods,achieving real-time de-tection of specific intermediate products 2-methylbutyric acid(2-MBA)and 3-methylbutyric acid(3-MBA)de-graded by azo dyes.In order to determine the detection sensitivity and intensity range of the sensor,optimization experiments were conducted on various parameters that affect the detection performance,such as the type of func-tional monomer and its composition ratio with the template molecule,detection time window,environmental pH value,etc.Finally,o-Phenylenediamine was determined as the functional monomer,with a molar ratio of 1:1:6 to the template molecules 2-MBA and 3-MBA.Electrochemical testing was conducted in a neutral environment with an incubation time of 5 min and pH=7.The results indicate that the sensor has a relatively wide detection range,high sensitivity,obvious recognition features,and excellent stability for 2-MBA and 3-MBA.This new dual template molecularly imprinted sensor can quickly and accurately determine the safety of highly toxic interme-diates in the degradation process of aromatic organic pollutants,providing a theoretical basis and application potential for trace detection and real-time monitoring.
文摘Colorectal cancer(CRC)is one of the most molecularly heterogeneous malignancies,with complexity that extends far beyond traditional histopathological classifications.The consensus molecular subtypes(CMS)established in 2015 brought a marked advancement in the taxonomy of CRC,consolidating six classification systems into four novel subtypes,which focus on vital gene expression patterns and clinical and prognostic outcomes.However,nearly a decade of clinical experience with CMS classification has revealed fundamental limitations that underscore the inadequacy of any single classification system for capturing the full spectrum of CRC biology.The inherent challenges of the current paradigm are multifaceted.In the CMS classification,mixed phenotypes that remain unclassifiable constitute 13%of CRC cases.This reflects the remarkable heterogeneity that CRC shows.The tumor budding regions reflect the molecular shift due to CMS 2 to CMS 4 switching,causing further heterogeneity.Moreover,the reliance on bulk RNA sequencing fails to capture the spatial organization of molecular signatures within tumors and the critical contributions of the tumor microenvironment.Recent technological advances in spatial transcriptomics,singlecell RNA sequencing,and multi-omic integration have revealed the limitations of transcriptome-only classifications.The emergence of CRC intrinsic subtypes that attempt to remove microenvironmental contributions,pathway-derived subtypes,and stem cell-based classifications demonstrates the field’s recognition that multiple complementary classification systems are necessary.These newer molecular subtypes are not discrete categories but biological continua,thus highlighting that the vast molecular landscape is a tapestry of interlinked features,not rigid subtypes.Multiple technical hurdles cause difficulty in implementing the clinical translation of these newer molecular subtypes,including gene signature complexity,platform-dependent variations,and the difficulty of getting and preserving fresh frozen tissue.CMS 4 shows a poor prognostic outcome among the CMS subtypes,while CMS 1 is associated with poor survival in metastatic cases.However,the predictive value for definitive therapy remains subdued.Looking forward,the integration of artificial intelligence,liquid biopsy approaches,and real-time molecular monitoring promises to enable dynamic,multi-dimensional tumor characterization.The temporal and spatial complexity can only be captured by complementary molecular taxonomies rather than a single,unified system of CRC classification.Such an approach recognizes that different clinical questions–prognosis,treatment selection,resistance prediction–may require different molecular lenses,each optimized for specific clinical applications.This editorial advocates for a revolutionary change from pursuing a single“best”classification system toward a diverse approach that welcomes the molecular mosaic of CRC.Only through such comprehensive molecular characterization can we hope to achieve the promise of precision oncology for the diverse spectrum of patients with CRC.
文摘Male breast cancer(MBC)is rare,representing 0.5%–1%of all breast cancers,but its incidence is increasing due to improved diagnostics and awareness.MBC typically presents in older men,is human epidermal growth factor receptor 2(HER2)-negative and estrogen receptor(ER)-positive,and lacks routine screening,leading to delayed diagnosis and advanced disease.Major risk factors include hormonal imbalance,radiation exposure,obesity,alcohol use,and Breast Cancer Gene 1 and 2(BRCA1/2)mutations.Clinically,it may resemble gynecomastia but usually appears as a unilateral,painless mass or nipple discharge.Advances in imaging and liquid biopsy have enhanced early detection.Molecular mechanisms involve hormonal signaling,HER2/epidermal growth factor receptor(EGFR)pathways,tumor suppressor gene alterations,and epigenetic changes.While standard treatments mirror those for female breast cancer,emerging options such as cyclin-dependent kinase 4 and 6(CDK4/6),and poly(ADP-ribose)polymerase(PARP)inhibitors,immunotherapy,and precision medicine are reshaping management.Incorporating artificial intelligence,molecular profiling,and male-specific clinical trials is essential to improve outcomes and bridge current diagnostic and therapeutic gaps.
基金supported by the National Natural Science Foundation of China (Grant No.11574244 for G.Y.G.)the XJTU Research Fund for AI Science (Grant No.2025YXYC011 for G.Y.G.)the Hong Kong Global STEM Professorship Scheme (for X.C.Z.)。
文摘Compared to the well-studied two-dimensional(2D)ferroelectricity,the appearance of 2D antiferroelectricity is much rarer,where local dipoles from the nonequivalent sublattices within 2D monolayers are oppositely oriented.Using NbOCl_(2) monolayer with competing ferroelectric(FE)and antiferroelectric(AFE)phases as a 2D material platform,we demonstrate the emergence of intrinsic antiferroelectricity in NbOCl_(2) monolayer under experimentally accessible shear strain,along with new functionality associated with electric field-induced AFE-to-FE phase transition.Specifically,the complex configuration space accommodating FE and AFE phases,polarization switching kinetics,and finite temperature thermodynamic properties of 2D NbOCl_(2) are all accurately predicted by large-scale molecular dynamics simulations based on deep learning interatomic potential model.Moreover,room temperature stable antiferroelectricity with low polarization switching barrier and one-dimensional collinear polarization arrangement is predicted in shear-deformed NbOCl_(2) monolayer.The transition from AFE to FE phase in 2D NbOCl_(2) can be triggered by a low critical electric field,leading to a double polarization–electric(P–E)loop with small hysteresis.A new type of optoelectronic device composed of AFE-NbOCl_(2) is proposed,enabling electric“writing”and nonlinear optical“reading”logical operation with fast operation speed and low power consumption.
文摘GNAO1-associated disorder is a rare disease and an example of developmental and epileptic encephalopathies.Caused by ca.150 different dominant missense mutations in the gene encoding the major neuronal G protein Gao,it spans a wide range of neurological clinical manifestations,that may include epileptic seizures,motor dysfunctions,developmental and intellectual delay,and other symptoms(Sáez González et al.,2023).
基金financially supported by the National Key R&D Program of China(No.2022YFB4602102)the National Natural Science Foundation of China(Grant No.51971144)the Natural Science Foundation of Shanghai(Grant No.19ZR1425200)。
文摘CrCoNi medium entropy alloy(MEA)fabricated by laser powder bed fusion(LPBF)benefits from its distinctive hierarchical microstructure and has great potential as a structural material.However,while the intriguing chemical short-range order(CSRO)widely exists in high/medium entropy alloys,its formation in the LPBF-built samples still lacks enough understanding.In this study,we verified its existence by fine transmission electron microscopy characterizations and utilized hybrid Monte Carlo/molecular dynamics simulations to investigate the features and effects of CSRO in LPBF-built CrCoNi MEA(AM model).Results showed that the CSRO fraction and the stacking fault energy of the AM model lie between those of the well-annealed and random solid solution counterparts.Among these models,the AM model exhibited the best strain hardening ability due to its highest capability to generate and store sessile dislocations.The results agreed well with existing data and provide guidance to the future development of LPBF-built CrCoNi MEA.
基金Supported by the National Natural Science Foundation of China(No.20576012)the Doctoral Fund of Qingdao University of Science and Technology China(No. 0022430)
文摘The diffusion and adsorption behaviors of benzene and propylene in zeolites MFI, MWW and BEA have been studied by molecular dynamics（MD） and grand canonical Monte Carlo（GCMC） simulations. The diffusion coefficients of benzene and propylene in MFI, MWW and BEA zeolites were calculated by simulating the mean-square displacements（MSD） at 298 and 600 K. Benzene and propylene showed the different adsorption rules in the channels of the three zeolites. For propylene, the molecular loadings decreased in the order： BEA（linear channel）〉BEA （tortuous channel）〉MFI（linear channel）〉MWW（12-membered rings, 12MR channel）〉MFI（tortuous channel）〉MWW （10-membered rings, 10MR channel）; for benzene, the molecular loadings decreased in the order： BEA（linear chan-nel）〉BEA（tortuous channel）〉MWW（12MR channel）〉MFI（linear channel）〉MFI（tortuous channel）〉MWW（10MR channel）. Besides, the adsorption isotherms of benzene and propylene in the three zeolites at 298 and 443 K were simulated. The results show that the different factors influenced the molecular adsorption at various temperatures and pressures, leading to the different rules for the adsorption of benzene and propylene molecules in the zeolites. At a low pressure, the unfavorable energy would make the loadings of propylene lower than those of benzene. When pressure was higher than 0.25 kPa, the adsorption of benzene in MFI would nearly reach saturation.
文摘针对多部位损伤(Multiple Site Damage,MSD)结构安全性评估问题,通过Monte-Carlo方法对MSD结构的失效概率进行预测和分析。首先,基于多孔铝板的多裂纹萌生试验,得出裂纹萌生寿命服从对数正态分布,为多裂纹萌生分析提供支持;通过多孔铝板的剩余强度试验得到铆钉孔直径、铆钉孔间距和裂纹萌生位置对结构剩余强度均有一定影响。其次,通过对裂纹萌生寿命分布进行随机抽样生成初始裂纹并使用组合法结合Paris公式,实现多裂纹随机扩展的模拟;在试验数据基础上,对传统的Irwin塑性区连通准则进行改进,发现改进的Irwin塑性区连通准则在孔间距大于10mm时的误差大大降低,并结合净截面屈服准则以获得更好的剩余强度预测结果;将随机性的裂纹萌生和扩展过程与确定性的剩余强度预测方法相结合,建立基于Monte-Carlo方法的MSD结构的失效概率预测模型。最后,通过算例分析,该模型能够得到MSD结构的失效概率曲线,实现结构安全性评估。结果表明MSD结构的失效概率会在短时间内迅速增加,需要在裂纹萌生寿命附近进行限制。
基金Project supported by the National Natural Science Foundation (Grant No. 11011120241 and 11076002)the China Academy of Engineering Physics "Double Hundred Talents Project" Candidates Optional Subjects (Grant Nos. 2008Rc01 and ZX03010)the China Academy of Engineering Physics Science and Technology Development Fund (Grant No. 2010A0302012)
文摘Amorphous and crystalline poly （chloro-p-xytylene） （PPX C） membranes are constructed by using a novel com- putational technique, that is, a combined method of NVT＋NPT-molecular dynamics （MD） and gradually reducing the size （GRS） methods. The related free volumes are defined as homology clusters. Then the sorption and the permeation of gases in PPX C polymers are studied using grand canonical Monte Carlo （GCMC） and NVT-MD methods. The results show that the crystalline PPX C membranes provide smaller free volumes for absorbing or transferring gases relative to the amorphous PPX C area. The gas sorption in PPX C membranes mainly belongs to the physical one, and H bonds can appear obviously in the amorphous area. By cluster analyzing on the mean square displacement of gases, we find that gases walk along the x axis in the crystalline area and walk randomly in the amorphous area. The calculated permeability coefficients are close to the experimental data.
基金financially supported by the National Natural Science Foundation of China(Nos.21274020,21074022 and 21304019)Zhejiang Provincial Natural Science Foundation of China(No.Y4110115)
文摘Three-dimensional（3-D） coarse-grained Monte Carlo algorithms were used to simulate the conformations of swollen hydrogels formed by copper（I）-catalyzed azide-alkyne cycloaddition（Cu AAC）. The simulation consists of three successive steps including diffusion, cross-linking and relaxation. The cross-linking of multifunctional reaction sites is simulated instantly followed by fast crosslinking. In order to explore the validity of this approach pristine poly（ethylene glycol）（PEG） hydrogels with tri- and tetra-functional reaction sites（G3 and G4 respectively） were prepared and characterized. The data from the simulations were found to be in good agreement with experimental results such as PEG lengths between crosslinks, pore volume and pore radius distribution, indicating the validity of the modeling algorithm. The calculated PEG lengths in G3 and G4 networks are close（≈ 4.6 nm）. The 3-D visual topological structure of the hydrogel network suggests that the ＂ideal＂ hydrogel is far from cubic, diamond or any well defined structures of regular repeating cells.
基金Project supported by the National Key R&D Program of China(Grant No.2018YFA0305900)the National Natural Science Foundation of China(Grant Nos.51632002,51572108,91745203,11634004,11174102,and 1174121)+2 种基金the National Key Research and Development Program of China(Grant No.2016YFB0201204)the Program for Changjiang Scholars and Innovative Research Team in University,China(Grant No.IRT 15R23)the National Fund for Fostering Talents of Basic Science,China(Grant No.J1103202)
文摘The variational and diffusion Monte Carlo approaches are used to study the ground-state properties of a hydrogen molecular ion in a spheroidal box. In this work, we successfully treat the zero-point motion of protons in the same formalism with as of electrons and avoid the Born–Oppenheimer approximation in density function theory. The study shows that the total energy increases with the decrease in volume, and that the distance between protons decreases as the pressure increases.Considering the motion of protons, the kinetic energy of the electron is higher than that of the fixed model under the same conditions and increases by 5%. The kinetic energy of the proton is found to be small under high pressure, which is only a fraction of the kinetic energy of the electron.
