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Structure-phase transformation of bismuth oxide to BiOCl/Bi_(24)O_(31)Cl_(10)shoulder-by-shoulder heterojunctions for efficient photocatalytic removal of antibiotic

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Journal of Environmental sciences 2025年第3期149卷 149-163页

作者： Man Yang Zhenzhen Shi Shaodong Sun Bian Yang Jie Cui Jianing Li Daqin Yun Nian Lei Engineering Research Center of Conducting Materials and Composite Technology Ministry of EducationShaanxi Engineering Research Center of Metal-Based Heterogeneous Materials and Advanced Manufacturing TechnologyShaanxi Province Key Laboratory for Electrical Materials and Infiltration TechnologySchool of Materials Science and EngineeringXi’an University of TechnologyXi’an 710048China College of Energy Xiamen UniversityXiamen 361005China Beijing Key Laboratory of Ionic Liquids Clean Process Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China

Developing heterojunction photocatalyst with well-matched interfaces andmultiple charge transfer paths is vital to boost carrier separation efficiency for photocatalytic antibiotics removal,but still remains a great *** present work,a new strategy of chloride anion intercalation in Bi_(2)O_(3)via one-pot hydrothermal process is *** as-prepared Ta-BiOCl/Bi_(24)O_(31)Cl_(10)(TBB)heterojunctions are featured with Ta-Bi_(24)O_(31)Cl_(10)and Ta-BiOCl lined shoulder-by-shouleder via semi-coherent *** this TBB heterojunctions,the well-matched semi-coherent interfaces and shoulder-by-shoulder structures provide fast electron transfer andmultiple transfer paths,respectively,leading to enhanced visible light response and improved photogenerated charge ***,a type-II heterojunction for photocharge separation has been obtained,in which photogenerated electrons are drove from the CB(conduction band)of Ta-Bi_(24)O_(31)Cl_(10)to the both of bilateral empty CB of Ta-BiOCl and gathered on the CB of Ta-BiOCl,while the photogenerated holes are left on the VB(valence band)of Ta-Bi_(24)O_(31)Cl_(10),effectively hindering the recombination of photogenerated electron-hole ***,the separated electrons can effectively activate dissolved oxygen for the generation of reactive oxygen species(·O_(2)^(−)).Such TBB heterojunctions exhibit remarkably superior photocatalytic degradation activity for tetracycline hydrochloride(TCH)solution to Bi_(2)O_(3),Ta-BiOCl and Ta-Bi_(24)O_(31)Cl_(10).This work not only proposes a Ta-BiOCl/Bi_(24)O_(31)Cl_(10)shoulder-by-shoulder micro-ribbon architectures with semi-coherent interfaces and successive type-Ⅱheterojunction for highly efficient photocatalytic activity,but offers a new insight into the design of highly efficient heterojunction through phasestructure synergistic transformation strategy.

关键词： Heterojunction Bismuth oxide Charge separation/transfer Photocatalytic degradation Catalytic mechanism

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Efficient Learning of Multiple NLP Tasks via CollectiveWeight Factorization on BERT

Efficient Learning of Multiple NLP Tasks via CollectiveWeigh...

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2022 Findings of the Association for computational Linguistics: NAACL 2022

作者： Papadopoulos, Christos C. Panagakis, Yannis Koubarakis, Manolis Nicolaou, Mihalis A. Dept. of Informatics and Telecommunications National and Kapodistrian University of Athens Greece Computation-based Science and Technology Research Center The Cyprus Institute Cyprus

ISBN: (纸本)9781955917766

The Transformer architecture continues to show remarkable performance gains in many Natural Language Processing tasks. However, obtaining such state-of-the-art performance in different tasks requires fine-tuning the same model separately for each task. Clearly, such an approach is demanding in terms of both memory requirements and computing power. In this paper, aiming to improve training efficiency across multiple tasks, we propose to collectively factorize the weighs of the multi-head attention module of a pre-trained Transformer. We test our proposed method on finetuning multiple natural language understanding tasks by employing BERT-Large as an instantiation of the Transformer and the GLUE as the evaluation benchmark. Experimental results show that our method requires training and storing only 1% of the initial model parameters for each task and matches or improves the original fine-tuned model's performance for each task while effectively decreasing the parameter requirements by two orders of magnitude. Furthermore, compared to well-known adapter-based alternatives on the GLUE benchmark, our method consistently reaches the same levels of performance while requiring approximately four times fewer total and trainable parameters per task. © Findings of the Association for computational Linguistics: NAACL 2022 - Findings.

关键词： Natural language processing systems

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Enhanced near-room-temperature thermoelectric performance in GeTe

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Rare Metals 2022年第9期41卷 3027-3034页

作者： Xian Yi Tan Jin-Feng Dong Ning Jia Hong-Xia Zhang Rong Ji Ady Suwardi Zhi-Liang Li Qiang Zhu Jian-Wei Xu Qing-Yu Yan School of Materials Science and Engineering Nanyang Technological UniversitySingapore639798Singapore Institute of Materials Research and Engineering Agency for ScienceTechnology and ResearchSingapore138634Singapore Key Laboratory of High-Precision Computation and Application of Quantum Field Theory of Hebei Province College of Physics Science and TechnologyHebei UniversityBaoding071002China

GeTe is an excellent mid-temperature thermoelectric material with high dimensionless figure of merit(ZT)values at temperatures over 600 *** near-room-temperature performance is less studied due to the intrinsic high carrier ***,we successfully enhance the Seebeck coefficient of GeTe from~30 to 220μV·K^(−1) at 300 K,which is achieved by AgInSe2 alloying and Bi *** is demonstrated that Bi doping helps to optimize the Seebeck coefficient without deteriorating the intrinsic electrical transport properties of the matrix.A high room-temperature power factor(PF)of~11μW·cm^(−1)·K^(−2) is achieved for a wide range of Bi-doped *** simultaneously introduced abundant point defects cause mass and strain fluctuations,which decrease the lattice thermal conductivity(κ_(L))to a low value of 0.6 W·m^(−1)·K^(−1) at 300 *** to the synergetic effects of Bi doping in AgInSe2-alloyed GeTe,a high room-temperature ZT value of 0.46 is obtained together with a high ZT value of 1.1 at 523 K.

关键词： Thermoelectric GeTe Thermal conductivity Room-temperature ZT

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DERIVING COARSE-GRAINED MODELS OF MOLECULAR SYSTEMS BY APPROXIMATING THE FREE ENERGY SURFACE WITH MACHINE LEARNING ALGORITHMS 9

DERIVING COARSE-GRAINED MODELS OF MOLECULAR SYSTEMS BY APPRO...

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9th ECCOMAS Thematic Conference on computational Methods in Structural Dynamics and Earthquake Engineering, COMPDYN 2023

作者： Bakas, Nikolaos P. Chazirakis, Antonis Christofi, Eleftherios Harmandaris, Vangelis Computation-based Science and Technology Research Center The Cyprus Institute 20 Konstantinou Kavafi Street Aglantzia Nicosia2121 Cyprus Department of Applied Mathematics University of Crete Heraklion CreteGR-71409 Greece

Atomistic molecular simulations are capable to predict the properties of systems, and materials, starting from their atomic microstructure. To enhance the range of spatiotemporal scales accessible by simulations coarse-grained (CG) models, that reduce the dimensionality of the underlying system, are used. In such models CG particles, representing group of atoms, are introduced. The derivation of accurate effective interactions between the CG particles (CG force field) is a grand challenge in order to study realistic complex systems associatted with important technological applications. The problem of coarse-grained simplification of the representation of the underlying atomistic microstructure (or molecular potential) is a hard task in the generic case. Significant information, such as the orientation of atoms, might be lost when using the Cartesian coordinates of the participating molecules to develop a model predicting the potential. Furthermore, the actual relationships among the input coordinates and the target potential stem from vastly complex interactions among the neighbouring molecules with the central one, as well as the corresponding atoms. Accordingly, even if we use vastly big datasets and supercomputing for training the models, it is not known whether an approximation algorithm yielding low accuracy is a weak learner or important features have been committed during the coarse-grained representation. In this work, we provide a detailed investigation of several algorithms that are used to approximate accurately the effective CG interaction (free energy surface) and present empirical evidence for their efficiency applied in a pool of databases for various materials. Particularly, we investigated tree-based models (gradient boosting and random forests), artificial neural networks' architectures, and higher-order polynomial regression with heuristic feature selection. The CG force field is automatically obtained from the differentiation of the ML model trai

关键词： Molecular dynamics

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Superwetting Ag/α-Fe_(2)O_(3) anchored mesh with enhanced photocatalytic and antibacterial activities for efficient water purification

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Green Energy & Environment 2024年第1期9卷 89-103页

作者： Jiakai Li Changpeng Lv Jiajia Song Xiaoling Zhang Xizhen Huang Yingzhuo Ma Haijie Cao Na Liu Department of Chemistry Tsinghua UniversityBeijing100084China Anhui Provincial Engineering Laboratory of Silicon-based Materials Engineering Technology Research Center of Silicon-based Materials(Anhui)School of Material and Chemical EngineeringBengbu UniversityBengbu233030China Institute of Materials for Energy and Environment College of Materials Science and EngineeringQingdao UniversityQingdao266071China

Superwetting materials have drawn unprecedented attention in the treatment of oily wastewater due to their preferable anti-fouling property and selective oil/water ***,it is still a challenge to fabricate multifunctional and environmentally friendly materials,which can be stably applied to purify the actual complicated ***,a Ag/Ag/α-Fe_(2)O_(3) heterostructure anchored copper mesh was intentionally synthesized using a facile two-step hydrothermal *** resultant mesh with superhydrophilicity and underwater superoleophobicity was capable of separating various oil/water mixtures with superior separation efﬁciency and high permeationﬂux driven by ***ﬁting from the joint effects of the smaller band gap of Ag/α-Fe_(2)O_(3) heterojunction,inherent antibacterial capacity of Ag/α-Fe_(2)O_(3) and Ag nanoparticles,favorable conductive substrate,as well as the hierarchical structure with superwettability,such mesh presented remarkably enhanced degradation capability toward organic dyes under visible light irradiation and antibacterial activity against both Escherichia coli(***)and Staphylococcus aureus(***)compared with the pure Ag/α-Fe_(2)O_(3) coated ***,the mesh exhibited bifunctional water puriﬁcation performance,in which organic dyes were eliminated simultaneously from water during oil/water separation in oneﬁltration *** importantly,this mesh behaved exceptional chemical resistance,mechanical stability and long-term ***,this material with multifunctional integration may hold promising potential for steady water puriﬁcation in practice.

关键词： Superwetting Ag/α-Fe_(2)O_(3)heterostructure Enhanced photocatalytic and antibacterial activities Water purification Long-term reusability

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Thermal Tomography for Medical Applications

Thermal Tomography for Medical Applications

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IEEE Symposium on Nuclear science (NSS/MIC)

作者： C. Papanicolas A. Frixou L. Koutsantonis Computation-Based Science and Technology Research Center (CaSToRC) The Cyprus Institute Nicosia Cyprus

We report results supporting that Thermal Tomography may be feasible as a medical diagnostic tool. Tomographic images from investigations using software and hardware phantoms and the Athens Model Analysis Independent Scheme (AMIAS) analysis package show that it is feasible to detect in tomographic images low temperature (1-4 °C) hotspots at depths reaching 1,5 cm below the skin. These results indicate that identification and description of hotspots in this temperature range within the human body is possible, thereby allowing for the development of diagnostic capabilities for a number of diseases, such as rheumatoid arthritis and cancer where the tumor is situated in proximity to the skin surface.

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Distract Large Language Models for Automatic Jailbreak Attack

Distract Large Language Models for Automatic Jailbreak Attac...

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2024 Conference on Empirical Methods in Natural Language Processing, EMNLP 2024

作者： Xiao, Zeguan Yang, Yan Chen, Guanhua Chen, Yun Shanghai University of Finance and Economics China Southern University of Science and Technology China Key Laboratory of Interdisciplinary Research of Computation and Economics Ministry of Education China

ISBN: (纸本)9798891761643

Extensive efforts have been made before the public release of Large language models (LLMs) to align their behaviors with human values. However, even meticulously aligned LLMs remain vulnerable to malicious manipulations such as jailbreaking, leading to unintended behaviors. In this work, we propose a novel black-box jailbreak framework for automated red teaming of LLMs. We designed malicious content concealing and memory reframing with an iterative optimization algorithm to jailbreak LLMs, motivated by the research about the distractibility and over-confidence phenomenon of LLMs. Extensive experiments of jailbreaking both open-source and proprietary LLMs demonstrate the superiority of our framework in terms of effectiveness, scalability and transferability. We also evaluate the effectiveness of existing jailbreak defense methods against our attack and highlight the crucial need to develop more effective and practical defense strategies. © 2024 Association for computational Linguistics.

关键词： Open source software

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Worm-like ordered mesoporous carbon from liquefied wood:Morphological manipulation by varying hydrothermal temperature

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Aggregate 2024年第4期5卷 416-425页

作者： Yang Li Zhenwei Wu Yanhong Liu Kun Zhang Sha Luo Wei Li Shouxin Liu Key Laboratory of Bio-based Material Science and Technology of the Ministry of Education Northeast Forestry UniversityHarbinChina Engineering Research Center of Advanced Wooden Materials of the Ministry of Education Northeast Forestry UniversityHarbinChina

The hydrothermal/soft templating method is an effective way to synthesize ordered mesoporous carbon(OMC),yet the mechanism of this strategy is not well ***,a hydrothermal temperature-controlled approach is developed to precisely synthesize OMCs with well-defined morphologies from liquefied wood(LW).As the hydrothermal temperature increases from 130 to 210◦C,the hydrophilicity of the hydrophilic blocks decreases accompanied by the increase of the rel-ative volume of the hydrophobic block,resulting in the packing parameter p of micelles changing from p≤1/3 to 1/3

关键词： hydrothermal temperature-controlled liquefied wood ordered mesoporous carbon

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Physics-Informed Deep Learning Approach for Reintroducing Atomic Detail in Coarse-Grained Configurations of Multiple Poly(lactic acid) Stereoisomers (vol 64, pg 1853, 2024)

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JOURNAL OF CHEMICAL INFORMATION AND MODELING 2024年第17期64卷 6926-6926页

作者： Christofi, Eleftherios Bacova, Petra Harmandaris, Vagelis A. Computation-based Science and Technology Research Center The Cyprus Institute Nicosia 2121 Cyprus Departamento de Ciencia de los Materiales e Ingeniería Metalúrgica y Química Inorgánica Facultad de Ciencias IMEYMAT Campus Universitario Río San Pedro s/n. Puerto Real Cádiz 11510 Spain Department of Mathematics and Applied Mathematics University of Crete Heraklion GR-71110 Greece Institute of Applied and Computational Mathematics Foundation for Research and Technology - Hellas Heraklion GR-71110 Crete Greece

Multiscale modeling of complex molecular systems, such as macromolecules, encompasses methods that combine information from fine and coarse representations of molecules to capture material properties over a wide range of spatiotemporal scales. Being able to exchange information between different levels of resolution is essential for the effective transfer of this information. The inverse problem of reintroducing atomistic degrees of freedom in coarse-grained (CG) molecular configurations is particularly challenging as, from a mathematical point of view, it is an ill-posed problem; the forward mapping from the atomistic to the CG description is typically defined via a deterministic operator (“one-to-one” problem), whereas the reversed mapping from the CG to the atomistic model refers to creating one representative configuration out of many possible ones (“one-to-many” problem). Most of the backmapping methods proposed so far balance accuracy, efficiency, and general applicability. This is particularly important for macromolecular systems with different types of isomers, i.e., molecules that have the same molecular formula and sequence of bonded atoms (constitution) but differ in the three-dimensional configurations of their atoms in space. Here, we introduce a versatile deep learning approach for backmapping multicomponent CG macromolecules with chiral centers, trained to learn structural correlations between polymer configurations at the atomistic level and their corresponding CG descriptions. This method is intended to be simple and flexible while presenting a generic solution for resolution transformation. In addition, the method is aimed to respect the structural features of the molecule, such as local packing, capturing therefore the physical properties of the material. As an illustrative example, we apply the model on linear poly(lactic acid) (PLA) in melt, which is one of the most popular biodegradable polymers. The framework is tested on a number of model sys

关键词： Biopolymers Copolymers Monomers Organic polymers Plastics

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Red organic light-emitting diodes based photobiomodulation therapy enabling prominent hair growth

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Nano research 2023年第5期16卷 7164-7170页

作者： Shuang-Qiao Sun Jing-Jing Shen Yu-Fei Wang Yu-Tong Jiang Lin-Fu Chen Hua Xin Jiang-Nan Wang Xiao-Bo Shi Xiao-Zhao Zhu Qi Sun Liang-Sheng Liao Qian Chen Man-Keung Fung Shuit-Tong Lee Institute of Functional Nano&Soft Materials(FUNSOM) Jiangsu Key Laboratory for Carbon-Based Functional Materials&DevicesSoochow University199 Ren'ai RoadSuzhou 215123China Macao Institute of Materials Science and Engineering(MIMSE) MUST-SUDA Joint Research Center for Advanced Functional MaterialsZhuhai MUST Science and Technology Research InstituteMacao University of Science and TechnologyTaipa 999078MacaoChina 3 Institute of Organic Optoelectronics Jiangsu Industrial Technology Research Institute(JITRI)1198 Fenhu DadaoWujiangSuzhou 215200China

Hair loss can cause psychological ***,red organic light-emitting diode(OLED)light source is first introduced as the photobiomodulation therapy(PBMT)for hair growth and demonstrated as a promising and non-invasive therapeutic modality for *** exhibits unique advantages of homogeneous irradiation,flexible in form factor,less heat *** features enable OLED to be an ideal candidate for wearable PBMT light sources.A systematic study of using red OLEDs to facilitate hair growth was *** results show that OLEDs excellently promote hair *** irradiation can increase the length of the hair by a factor of 1.5 as compared to the control,the hair regrowth area is enlarged by over 3 times after 20 days of ***,the mechanism of OLED that stimulates hair follicle regeneration is investigated invivo by conducting a systematic controlled experiments on mice with or without OLED *** on the comprehensive histological and immunofluorescence staining studies,two key factors are identified for red OLEDs to facilitate hair follicle regeneration:(i)increased autophagy during the anagen phase of the hair growth cycle;(ii)increased blood oxygen content promoted by the accelerated microvascular blood flow.

关键词： red organic light-emitting diode(OLED) light therapy hair growth autophagy oxygen saturation

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