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Quantifying spectral thermal transport properties in framework of molecular dynamics simulations:a comprehensive review

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Rare Metals 2023年第12期42卷 3914-3944页

作者： yi-xin xu Hong-Zhao Fan Yan-Guang Zhou Department of Mechanical and Aerospace Engineering The Hong Kong University of Science and TechnologyHong Kong 999077China HKUST Shenzhen-Hong Kong Collaborative Innovation Research Institute Shenzhen 518000China

Over the past few decades,significant progress has been made in micro-and nanoscale heat *** computational methods have been developed to quantitatively characterize the thermal transport in bulk materials and across the interfaces,which benefit the thermal management design in microelectronics and energy conversion in thermoelectrics *** this paper,the methods and studies on quantifying thermal transport properties using molecular dynamics simulations are comprehensively *** classical methods based on molecular dynamics simulations are first introduced,i.e.,equilibrium molecular dynamics and nonequilibrium molecular dynamics,to calculate the thermal transport properties in bulk materials and across the *** spectroscopy methods are then reviewed,which are developed in the framework of equilibrium molecular dynamics(i.e.,time domain normal mode analysis,spectral energy density,Green-Kubo modal analysis) and methods proposed based on the nonequilibrium molecular dynamics(i.e.,time domain direct decompose method,frequency domain direct decompose method and spectral heat flux method).In the subsequent section,the calculations of spectral thermal conductivities using these computational methods in various systems are presented,including simple crystals,low-dimensional materials,complex materials and *** that,spectral thermal transport across the interfacial systems is discussed,which includes solid/solid interfaces,solid/solid interfaces with interfacial engineering and solid/liquid *** fundamental challenges in molecular dynamics simulations,such as including quantum effects and quantifying the anharmonic contributions,are discussed as ***,some open problems on spectroscopy thermal transport properties in the framework of molecular dynamics simulations are given in the summary.

关键词： Thermal transport Spectral decomposition Molecular dynamics simulations Interfacial thermal transport Complex system

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Lipase and photodecarboxylase coexpression: A potential strategy for alkane-based biodiesel production from natural triglycerides

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Chinese Journal of Chemical Engineering 2024年第3期67卷 238-246页

作者： Yong-yi Zeng xin-yi xu Jin-xuan Xie Wen-Li Chen Lan Liu xin-Jian yin Bi-Shuang Chen School of Marine Sciences Sun Yat-Sen UniversityZhuhai 519080China Southern Marine Science and Engineering Guangdong Laboratory(Zhuhai) Zhuhai 519080China

Alkane-based biodiesel is considered the next generation of biodiesel owing to its potential environmental benefits and the fact that it exhibits much higher specific caloric values than traditional ***,the formidable obstacle impeding the commercialization of this cutting-edge fuel alternative lies in the cost associated with its *** this study,an engineered strain Escherichia coli(***)showcasing harmonized coexpression of a lipase(from Thermomyces lanuginosus lipase,TLL)and a fatty acid photodecarboxylase(from Chlorella variabilis,CvFAP)was first constructed to transform triglycerides into *** potential of *** BL21(DE3)/pRSFDuet-1-TLL-CvFAP for alkane synthesis was evaluated with tripalmitin as a model substrate under various process *** a comprehensive examination of the reaction parameters,the scope of the biotransformation was expanded to‘real’substrates(vegetable oils).The results showed that bioderived oils can be transformed into alkanes with high yields(0.80-10.20 mmol·L^(-1))under mild conditions(35℃,pH 8.0,and 36 h)and blue light *** selected processes were performed on an increased lab scale(up to 100 ml)with up to 24.77 mmol·L^(-1) tripalmitin,leading to a yield of 18.89 mmol·L^(-1) *** the employment of a method for efficiently producing alkanes under mild conditions and a simple procedure to isolate alkanes from the reaction system,the utilization of sustainable biomass as a fundamental feedstock emerges as the primary solution to lower the cost of alkane-based ***,this study proposes a readily implementable and highly effective approach for alkane-based biodiesel production.

关键词： Alkane-based biodiesel Renewable biomass Co-overexpression Lipase Photodecarboxylase

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Two new diterpenoids from Rabdosia japonica var. glaucocalyx

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Chinese Chemical Letters 2008年第7期19卷 852-854页

作者： Zhao Bao Xiang yi xin xu Yang Shen Li Jin Hou Peng Wang Hai Sheng Chen College of Pharmacy Second Military Medical University Shanghai 200433 China College of Bio-information Chongqing University of Posts and Telecommunications Chongqing 400065 China

Two new diterpenoids, named glaucocalyxin F and glaucocalyxin X, respectively, were isolated from the whole plant of Rabdosia japonica （Burm. f.） Hara var. glaucocalyx （Maxim.） Hara. Their structures was establish... 详细信息

关键词： Rabdosia japonica var. glaucocalyx Diterpenoid Glaucocalyxin F Glaucocalyxin X

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Activation of glutamatergic neurons in the somatosensory cortex promotes remyelination in ischemic vascular dementia

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Fundamental Research 2024年第1期4卷 188-198页

作者： yi-Ting Zhou Da-Dao An yi-xin xu ying Zhou Qing-Qing Li Hai-Bin Dai Xiang-Nan Zhang yi Wang Min Lou Zhong Chen Wei-Wei Hu Department of Pharmacology and Department of Pharmacy of the Second Affiliated Hospital NHC and CAMS Key Laboratory of Medical NeurobiologySchool of Basic Medical SciencesCollege of Pharmaceutical SciencesZhejiang University School of MedicineHangzhou 310058China Department of Pharmacy Sir Run Run Shaw HospitalHangzhou 310012China Key Laboratory of Neuropharmacology and Translational Medicine of Zhejiang Province School of Pharmaceutical SciencesZhejiang Chinese Medical UniversityHangzhou 310053China Department of Neurology the Second Affiliated Hospital of Zhejiang UniversitySchool of MedicineHangzhou 310003China

Chronic cerebral hypoperfusion can cause progressive demyelination as well as ischemic vascular dementia,however no effective treatments are ***,based on magnetic resonance imaging studies of patients with white matter damage,we found that this damage is associated with disorganized cortical *** a mouse model,optogenetic activation of glutamatergic neurons in the somatosensory cortex significantly promoted oligodendrocyte progenitor cell(OPC)proliferation,remyelination in the corpus callosum,and recovery of cognitive ability after cerebral *** therapeutic effect of such stimulation was restricted to the upper layers of the cortex,but also spanned a wide time window after ***,enhancement of glutamatergic neuron-OPC functional synaptic connections is required to achieve the protection effect of activating cortical glutamatergic ***,skin stroking,an easier method to translate into clinical practice,activated the somatosensory cortex,thereby promoting OPC proliferation,remyelination and cognitive recovery following cerebral *** summary,we demonstrated that activating glutamatergic neurons in the somatosensory cortex promotes the proliferation of OPCs and remyelination to recover cognitive function after chronic cerebral *** should be noted that this activation may provide new approaches for treating ischemic vascular dementia via the precise regulation of glutamatergic neuron-OPC circuits.

关键词： Chronic cerebral hypoperfusion Optogenetic stimulation Oligodendrocyte progenitor cellIschemic vascular dementia Glutamatergic neuron Remyelination

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Relationship between β-amyloid protein 1-42, thyroid hormone levels and the risk of cognitive impairment after ischemic stroke

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World Journal of Clinical Cases 2020年第1期8卷 76-87页

作者： Lei Mao Xiao-Han Chen Jian-Hua Zhuang Peng Li yi-xin xu Yu-Chen Zhao Yue-Jin Ma Bin He You yin Department of Neurology Changzheng Hospitalthe PLA Naval Medical UniversityShanghai 200003China Department of Neurology Shanghai First People’s Hospital Baoshan BranchShanghai 200003China

BACKGROUND Post-stroke cognitive impairment(PSCI)is not only a common consequence of stroke but also an important factor for adverse prognosis of *** indicators such as blood lipids and blood pressure are affected by many factors,and the ability of evaluating the progress of patients with PSCI is ***,it is necessary to find sensitive markers for predicting the progress of patients and avoiding *** studies have shown thatβ-amyloid protein 1-42(Aβ1-42)and thyroid hormone levels are closely related to PSCI,which may be the influencing factors of PSCI,but there are few related *** To investigate the relationship between serum levels of Aβand thyroid hormones in acute stage and PSCI and its predicted *** A total of 195 patients with acute cerebral infarction confirmed from June 2016 to January 2018 were enrolled in this *** data and serological indicators were recorded to assess cognitive function of *** patients were followed up for 1 *** cognitive functions were evaluated within 1 wk,3 mo,6 mo and 1 yr after *** the end of follow-up,the patients were divided into PSCI and non-PSCI according to Montreal cognitive assessment score,and the relationship between biochemical indexes and the progression of PSCI was *** Compared with patients with non-PSCI,the levels of Aβ1-42,triiodothyronine(T3)and free thyroxin were lower in the patients with *** measures analysis of variance showed that the overall content of Aβ1-42 and T3 in PSCI was also lower than that of the non-PSCI *** analysis revealed that Aβ1-42(r=0.348),T3(r=0.273)and free thyroxin(r=0.214)were positively correlated with disease progression(P<0.05),suggesting that these indicators have the potential to predict disease progression and *** regression analysis showed that Aβ1-42 and T3 were important factors of *** stratified analysis showed that the lower the Aβ1-42 and T3

关键词： Post-stroke cognitive impairment Triiodothyronine β-amyloid protein Prognosis Montreal cognitive assessment Free thyroxin

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Using intramyocardial electrograms combined with other noninvasive methods for monitoring acute rejection following human heart transplantation

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Chinese Medical Journal 2009年第2期122卷 136-139页

作者： JIA yi-xin MENG xu SUN Ling-bo HAN Jie CHEN Yang-tian Cardiac Surgery Department Beijing Anzhen Hospital Capital Medical University Beijing 100029 China

Background Acute allograft rejection in heart transplantation remains as one of the major complications. Obligatory graft surveillance is still achieved with the invasive and expensive endomyocardial biopsy （EMB）. Our study aimed to study the use of intramyocardial electrograms combined with other noninvasive methods for the monitoring of acute rejection after human heart transplantation. Methods Permanent pacemakers were implanted in 58 patients undergoing heart transplantations. Intramyocardial electrograms （IMEG） were recorded periodically and the results were compared with those from EMBs. The R wave amplitude of the IMEG was used as the index value, the average R wave amplitude at the third week following transplantation was considered as the baseline, and a reduction of 〉20% compared with the baseline was regarded as a positive result. EMB was performed in cases of positive IMEG results and also at other times. Other noninvasive methods were used to help the diagnosis. Acute rejection （AR） was defined as International Society of Heart-Lung Transplantation grade IliA or higher. Results We obtained 1231 IMEG records and 127 EMBs. Of the total 127 EMBs, 53 were positive, in which there were 42 IMEG positive results and 11 negative, while in the rest 74 negative EMBs, there were 9 IMEG positive results and 65 negative. The sensitivity of IMEG for the diagnosis of AR was 79.2%, and the specificity was 87.8%. The positive predictive value was 82.4% and the negative predictive value was 85.5%. Of the total of 1231 IMEG records, 51 were positive and 1180 were negative. Excluding 11 proved by EMB to be false negative, if the other 1169 were considered as no evidence of rejection, through the other noninvasive methods, AR diagnosed by this noninvasive monitoring strategy, the sensitivity was 79.2%, and the specificity was 99.2%. The positive predictive value was 82.4% and the negative predictive value was 99.1%. Conclusions IMEG can be used as a noninvasive method for m

关键词： heart transplantation rejection intramyocardial electrogram

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Small-Scale Duplications Play a Significant Role in Rice Genome Evolution

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Rice science 2005年第3期12卷 173-178页

作者： Guo xin-yi xu Guo-hua ZHANG Yang Hu Wei-min FAN Long-jiang Institute of Crop Science/Institute of Bioinformatics Zhejiang University Hangzhou 310029 China

Genes are continually being created by the processes of genome duplication （ohnolog） and gene duplication （paralog）. Whole-genome duplications have been found to be widespread in plant species and play an important role in plant evolution. Clearly un-overlapping duplicated blocks of whole-genome duplications can be detected in the genome of sequenced rice （Oryza sativa）. Syntenic ohnolog pairs （ohnologues） of the whole-genome duplications in rice were identified based on their syntenic duplicate lines. The paralogs of ohnologues were further scanned using multi-round reciprocal BLAST best-hit searching （E〈e^-14）. The results indicated that an average of 0.55 sister paralogs could be found for every ohnologue in rice. These results suggest that small-scale duplications, as well as whole-genome duplications, play a significant role in the two duplicated rice genomes.

关键词： small-scale duplication ohnologue genome evolution Oryza sativa Arabidopsis

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Lipomatous ependymoma with ZFTA:RELA fusion-positive:A case report

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World Journal of Clinical Cases 2025年第1期13卷 48-55页

作者： Xiao-Yu Zhao Juan-Han Yu yi-Hua Wang yi-xin Liu Lu xu Lin Fu Ning yi China Medical University The First Hospital of China Medical UniversityShenyang 110001Liaoning ProvinceChina Department of Pathology The First Hospital of China Medical UniversityShenyang 110001Liaoning ProvinceChina Anshan Cancer Hospital Anshan 114000Liaoning ProvinceChina

BACKGROUND Ependymoma with lipomatous differentiation is a rare type of *** ZFTA fusion-positive supratentorial ependymoma is a novel tumor type in the 2021 World Health Organization classification of central nervous system *** fusion-positive lipomatous ependymoma has not been reported to *** SUMMARY We reported a case of a 15-year-old Chinese male who had a sudden convulsion lasting approximately six *** resonance imaging showed a round cystic shadow of approximately 1.9 cm×1.5 cm×1.9 cm under the right parieto-occipital *** examination showed characteristic perivascular pseudorosettes and adipose differentiation in the ***-chemical staining showed that the tumor cells were negative for cytokeratin,NeuN,Syn and p53,but positive for GFAP,vimentin and S-100 ***-ficant punctate intracytoplasmic EMA immunoreactivity was *** level of Ki-67 was about 5%.Genetic analysis revealed ZFTA:RELA fusion.A cranio-tomy with total excision of the tumor was *** follow-up time was 36 months,no evidence of disease recurrence was found in magnetic resonance *** Based on these findings,the patient was diagnosed as a ependymoma with ZFTA fusion and lipomatous *** case report provides information on the microscopic morphological features of ependymoma with ZFTA fusion and lipomatous differentiation,which can help pathologists to make a definitive diagnosis of this tumor.

关键词： Ependymoma Lipomatous Molecular classification Supratentorial ZFTA:RELA fusion Case report

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From waste to wealth:Coal tar residue derived carbon materials as low-cost anodes for potassium-ion batteries

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International Journal of Minerals,Metallurgy and Materials 2025年第2期32卷 464-475页

作者： Zhonghua Lu Jun Shen xin Zhang Lingcong Chao Liang Chen Ding Zhang Tao Wei Shoudong xu College of Chemical Engineering and Technology Taiyuan University of TechnologyTaiyuan 030024China College of Chemistry Taiyuan University of TechnologyTaiyuan 030024China School of Chemical Engineering and Pharmacy Wuhan Institute of TechnologyWuhan 430205China School of Energy and Power Jiangsu University of Science and TechnologyZhenjiang 212003China

Carbon materials are widely recognized as highly promising electrode materials for various energy storage system *** tar residues(CTR),as a type of carbon-rich solid waste with high value-added utilization,are crucially important for the development of a more sustainable *** this study,we employed a straightforward direct carbonization method within the temperature range of 700-1000℃to convert the worthless solid waste CTR into economically valuable carbon materials as anodes for potassium-ion batteries(PIBs).The effect of carbonization temperature on the microstructure and the potassium ions storage properties of CTR-derived carbons(CTRCs)were systematically explored by structural and morphological characterization,alongside electrochemical performances *** on the co-regulation between the turbine layers,crystal structure,pore structure,functional groups,and electrical conductivity of CTR-derived carbon carbonized at 900℃(CTRC-900H),the electrode material with high reversible capacity of 265.6m Ah·g^(-1)at 50 m A·g^(-1),a desirable cycling stability with 93.8%capacity retention even after 100 cycles,and the remarkable rate performance for PIBs were ***,cyclic voltammetry(CV)at different scan rates and galvanostatic intermittent titration technique(GITT)have been employed to explore the potassium ions storage mechanism and electrochemical kinetics of *** indicate that the electrode behavior is predominantly governed by surface-induced capacitive processes,particularly under high current densities,with the potassium storage mechanism characterized by an“adsorption-weak intercalation”*** work highlights the potential of CTR-based carbon as a promising electrode material category suitable for high-performance PIBs electrodes,while also provides valuable insights into the new avenues for the high value-added utilization of CTR.

关键词： coal tar residue carbon materials anode potassium-ion batteries high value-added

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Resting-state brain network remodeling after different nerve reconstruction surgeries:a functional magnetic resonance imaging study in brachial plexus injury rats

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Neural Regeneration Research 2025年第5期20卷 1495-1504页

作者： Yunting Xiang Xiangxin xing xuyun Hua Yuwen Zhang xin xue Jiajia Wu Mouxiong Zheng He Wang Jianguang xu School of Rehabilitation Science Shanghai University of Traditional Chinese MedicineShanghaiChina Engineering Research Center of Traditional Chinese Medicine Intelligent Rehabilitation Ministry of EducationShanghaiChina Department of Rehabilitation Medicine Yueyang Hospital of Integrated Traditional Chinese and Western MedicineShanghai University of Traditional Chinese MedicineShanghaiChina Department of Traumatology and Orthopedics Yueyang Hospital of Integrated Traditional Chinese and Western MedicineShanghai University of Traditional Chinese MedicineShanghaiChina Institute of Science and Technology for Brain-Inspired Intelligence Fudan UniversityShanghaiChina Key Laboratory of Computational Neuroscience and Brain-Inspired Intelligence(Fudan University) Ministry of EducationShanghaiChina Human Phenome Institute Fudan UniversityShanghaiChina

Distinct brain remodeling has been found after different nerve reconstruction strategies,including motor representation of the affected ***,differences among reconstruction strategies at the brain network level have not been *** study aimed to explore intranetwork changes related to altered peripheral neural pathways after different nerve reconstruction surgeries,including nerve repair,endto-end nerve transfer,and end-to-side nerve ***–Dawley rats underwent complete left brachial plexus transection and were divided into four equal groups of eight:no nerve repair,grafted nerve repair,phrenic nerve end-to-end transfer,and end-to-side transfer with a graft sutured to the anterior upper ***-state brain functional magnetic resonance imaging was obtained 7 months after *** independent component analysis algorithm was utilized to identify group-level network components of interest and extract resting-state functional connectivity values of each voxel within the *** in intra-network resting-state functional connectivity were compared among the *** muscle reinnervation was assessed by behavioral observation(elbow flexion)and *** results showed that alterations in the sensorimotor and interoception networks were mostly related to changes in the peripheral neural *** repair was related to enhanced connectivity within the sensorimotor network,while end-to-side nerve transfer might be more beneficial for restoring control over the affected limb by the original motor *** thalamic-cortical pathway was enhanced within the interoception network after nerve repair and end-to-end nerve *** areas related to cognition and emotion were enhanced after end-to-side nerve *** study revealed important brain networks related to different nerve *** networks may be potential targets for enhancing motor recovery.

关键词： brain functional networks end-to-end nerve transfer end-to-side nerve transfer independent component analysis nerve repair peripheral plexus injury resting-state functional connectivity

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