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New Opportunities for Neutrons in environmental and Biological sciences

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Frontiers of environmental Science & Engineering 2024年第7期18卷 179-186页

作者： Alexander Johs Shuo Qian Leighton Coates Brian H.Davison James G.Elkins Xin Gu Jennifer Morrell-Falvey Hugh O'Neill Jeffrey M.Warren Eric M.Pierce Kenneth Herwig oak ridge national laboratory Oak RidgeTN37831USA

The use of neutron methods in environmental and biological sciences is rapidly emerging and accelerating with the development of new instruments at neutron user *** article,based on a workshop held at oak ridge national laboratory(ORNL),offers insights into the application of neutron techniques in environmental and biological *** highlight recent advances and identify key challenges and potential future research *** include soil and rhizosphere processes,root water dynamics,plant-microbe interactions,structure and dynamics of biological systems,applications in synthetic biology and enzyme engineering,next-generation bioproducts,biomaterials and bioenergy,nanoscale structure,and fluid dynamics of porous materials in *** provide an outlook on emerging opportunities with an emphasis on new capabilities that will be enabled at the Spallation Neutron Source Second Target Station currently under design at *** mission of scientific neutron user facilities worldwide is to enable science using state-of-the-art neutron *** aim to encourage researchers in the environmental and biological research community to explore the unique capability afforded by neutrons at these facilities.

关键词： Neutrons Environment Biology Neutron imaging Neutron scattering Second Target Station(STS)

Construction of conjugated scaffolds driven by mechanochemistry towards energy storage applications

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Green Chemical Engineering 2024年第2期5卷 155-172页

作者： Juntian Fan Zhenzhen Yang Sheng Dai Department of Chemistry Institute for Advanced Materials and ManufacturingUniversity of TennesseeKnoxvilleTN37996USA Chemical sciences division Oak Ridge National LaboratoryOak RidgeTN37831USA

Mechanochemistry has been recognized as an efficient and sustainable methodology to provide a unique driven force and reaction environments under ambient and neat conditions for the construction of functionalized materials possessing promising *** them,highly porous conjugated scaffolds with attractive electronic conductivities and high surface areas are one of the representative categories exhibiting diverse taskspecific applications,especially in electrochemical energy *** recent years,the mechanochemistry-driven procedures have been deployed to construct conjugated scaffolds with engineered structures and properties leveraging the tunability in chemical structures of building blocks and polymerization capability of diverse ***,a thorough review of related works is required to gain an in-depth understanding of the mechanochemical synthesis procedure and property-performance relationship of the as-produced conjugated ***,the mechanochemistry-driven construction of conjugated porous networks(CPNs),the carbon-based materials(e.g.,graphite and graphyne),and carbon supported single atom catalysts(CS-SACs)are discussed and *** electrochemical performance of the afforded conductive scaffolds as electrode materials in supercapacitors and alkali-ion batteries is ***,the challenges and potential opportunities related to the construction of conjugated scaffolds driven by mechanochemistry are also discussed and concluded.

关键词： Mechanochemistry Conjugated scaffolds Porous organic networks Alkali-ion battery Supercapacitor

Lithiophilic CoF2@C hollow spheres towards spatial lithium deposition for stable lithium metal batteries

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Journal of Energy Chemistry 2024年第10期97卷 55-67页

作者： Jianxing Wang Shuhao Yao Runming Tao Xiaolang Liu Jiazhi Geng Chang Hong Huiying Li Guiyun Yu Haifeng Li Xiao-Guang Sun Jianlin Li Jiyuan Liang School of Optoelectronic Materials & Technology Jianghan University Institute for Advanced Materials and Manufacturing University of Tennessee Applied Materials division Argonne National Laboratory School of Chemistry & Chemical Engineering Yancheng Institute of Technology Chemical sciences division Oak Ridge National Laboratory

Lithium metal（LM） is a promising anode for next-generation batteries due to its high theoretical capacity and low electrode ***,side reactions,volume change,and unwanted lithium dendrite growth seriously limit the practical application of ***,with the aid of a hard template approach,a novel lithiophilic CoF2-carbon hollow sphere（CoF2@C-HS） composite material is successfully prepared via a facile in-situ fluorination and etching *** lithiophilic CoF2acts as nucleation sites to reduce nucleation overpotential as well as induces the spatial Li deposition and the formation of LiFrich solid electrolyte interphase（SEI）,and the hollow carbon matrix can enhance the electrical conductivity and offer free space for LM *** simulations reveal that the synergistic effect of lithiophilic CoF2and hollow carbon matrix homogenizes the electric field distribution and Li+*** from these advantages,the CoF2@C-HS-modified copper substrate electrode delivers an enhanced Coulombic efficiency（CE） of 93.7% for 280 cycles at 1 mA cm-2and 1 mA h *** symmetrical cell using CoF2@C-HS can stably cycle more than 1800 h with a low voltage hysteresis of 11 mV at a current density of 0.5 MA cm-2and an areal capacity of 0.5 mA h ***,the Li@CoF2@C-HS composite anode enables more than 300 stable cycles at 1 C with a capacity retention of 95% in LiFePO4-based full cell and 110 stable cycles at 1 C in LiNi0.8Co0.1Mn0.1O2（NCM811）-based highvoltage full *** work might shed a new light on designing lithiophilic hosts to spatially confine LM deposition,realizing dendrite-free LM anodes and the practical applications of LM batteries.

关键词： Lithiophilic CoF2 Lithium metal anode Nanocomposite Spatial deposition, Stability

Script-Based GPU-Ready ELM Development for Continuous Code Integration

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Journal of Computer and Communications 2024年第5期12卷 102-106页

作者： Peter Schwartz Dali Wang Fengming Yuan Peter Thornton oak ridge national laboratory Environmental Sciences Division Oak Ridge USA

Designing and optimizing complex scientific code for new computing architectures is a challenging task. To address this issue in the E3SM land model (ELM) development, we developed a software tool called SPEL, which facilitates code generation, verification, and performance tuning using compiler directives within a Function Unit Test framework. In this paper, we present a SPEL extension that leverages the version control system (e.g., Git) to autonomous code generation and demonstrate its application to continuous code integration and development of the ELM software system. The study can benefit the scientific software development community.

关键词： E3SM Land Model GPU Code Porting Continuous Code Integration SPEL Scientific Software Refactorization

Development of a convolutional neural network based geomechanical upscaling technique for heterogeneous geological reservoir

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Journal of Rock Mechanics and Geotechnical Engineering 2024年第6期16卷 2111-2125页

作者： Zhiwei Ma Xiaoyan Ou Bo Zhang Earth and environmental sciences division Los Alamos National LaboratoryLos AlamosUSA Civil and environmental Engineering University of AlbertaEdmontonCanada

Geomechanical assessment using coupled reservoir-geomechanical simulation is becoming increasingly important for analyzing the potential geomechanical risks in subsurface geological ***,a robust and efficient geomechanical upscaling technique for heterogeneous geological reservoirs is lacking to advance the applications of three-dimensional(3D)reservoir-scale geomechanical simulation considering detailed geological ***,we develop convolutional neural network(CNN)proxies that reproduce the anisotropic nonlinear geomechanical response caused by lithological heterogeneity,and compute upscaled geomechanical properties from CNN *** CNN proxies are trained using a large dataset of randomly generated spatially correlated sand-shale realizations as inputs and simulation results of their macroscopic geomechanical response as *** trained CNN models can provide the upscaled shear strength(R^(2)>0.949),stress-strain behavior(R^(2)>0.925),and volumetric strain changes(R^(2)>0.958)that highly agree with the numerical simulation results while saving over two orders of magnitude of computational *** is a major advantage in computing the upscaled geomechanical properties directly from geological realizations without the need to perform local numerical simulations to obtain the geomechanical *** proposed CNN proxybased upscaling technique has the ability to(1)bridge the gap between the fine-scale geocellular models considering geological uncertainties and computationally efficient geomechanical models used to assess the geomechanical risks of large-scale subsurface development,and(2)improve the efficiency of numerical upscaling techniques that rely on local numerical simulations,leading to significantly increased computational time for uncertainty quantification using numerous geological realizations.

关键词： Upscaling Lithological heterogeneity Convolutional neural network(CNN) Anisotropic shear strength Nonlinear stressestrain behavior

Pre-combustion mercury removal with co-production of hydrogen via coal electrolysis

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Journal of environmental sciences 2024年第2期136卷 382-389页

作者： Xiang Lyu Runming Tao Tianyu Zhang Chemical and Biomolecular Engineering Department Ohio University165 Stocker CenterAthensOH45701USA Electrification and Energy Infrastructures division Oak Ridge National LaboratoryOak RidgeTN37831USA Beijing Key Lab for Source Control Technology of Water Pollution College of Environmental Science and EngineeringBeijing Forestry UniversityBeijing 100083China Engineering Research Center for Water Pollution Source Control&Eco-remediation College of Environmental Science and EngineeringBeijing Forestry UniversityBeijing 100083China

Pre-combustion mercury removal via coal electrolysis was performed and investigated on a bench-scale coal electrolytic cell(CEC)systemically,and factorial design was used to determine the effect of different operating conditions(coal particle size,operating temperature,operating cell voltage,and flow rate of slurry)on the percentage of mercury removal,percentage of ash removal,and dry heating value *** results showed that the operating cell voltage,as well as the interaction between operating cell voltage and coal particle size,are significant factors in the percentage of mercury *** is no significant factor in the percentage of ash removal and the dry heating value change,but the coal could be purified while keeping the dry heating value almost constant after electrolysis.A co-product of hydrogen could be produced during coal electrolysis with 50%lower energy consumption compared with water ***,a mechanism for mercury removal in coal was *** facts indicate that coal electrolysis is a promising method for precombustion mercury removal.

关键词： Pre-combustion mercury removal Coal electrolysis Ash removal Dry heating value Hydrogen production

Source apportionment and suitability evaluation of seasonal VOCs contaminants in the soil around a typical refining-chemical integration park in China

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Journal of environmental sciences 2024年第3期137卷 651-663页

作者： Xu Zhao Jing Meng Qianqian Li Guijin Su Qifan Zhang Bin Shi Lingwen Dai Yong Yu Key laboratory of environmental Nanotechnology and Health Effects State Key Laboratory of Environmental Chemistry and EcotoxicologyResearch Center for Eco-Environmental SciencesChinese Academy of SciencesBeijing 100085China University of Chinese Academy of sciences Beijing 100049China State environmental Protection Key laboratory of Quality Control in environmental Monitoring China National Environmental Monitoring CenterBeijing 100012China

Accurate source apportionment of volatile organic compounds(VOCs)in soil nearby petrochemical industries prevailing globally,is critical for preventing ***,in the process,seasonal effect on contamination pathways and accumulation of soil VOCs is often ***,Yanshan Refining-Chemical Integration Park,including a carpet,refining,synthetic rubber,and two synthetic resin zones,was selected for *** variations resulted in a gradual decrease of 31 VOCs in soil from winter to summer.A method of dry deposition resistance model coupling partitioning coefficient model was created,revealing that dry deposition by gas phase was the primary pathway for VOCs to enter soil in winter and spring,with 100 times higher fux than by particle *** profiles for five zones were built by gas sampling with distinct substance indicators screened,which were used for positive matrix factorization factors *** of the five zones were 14.9%,20.8%,13.6%,22.1%,and 28.6%in winter and 33.4%,12.5%,10.7%,24.9%,and 18.5%in spring,*** variation in the soil sorption capacity of VOCs causes inter-seasonal differences in *** better correlation between dry deposition capacity and soil storage of VOCs made root mean square and mean absolute errors decrease averagely by 8.8%and 5.5%in winter compared to *** study provides new perspectives and methods for the source apportionment of soil VOCs contamination in industrial sites.

关键词： Dry deposition resistance model Positive matrix factorization model Partitioning coefficient model Contamination pathway Source profile

Effect of stress-dependent microannulus aperture on well leakage

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Journal of Rock Mechanics and Geotechnical Engineering 2024年第6期16卷 1967-1976页

作者： Meng Meng Luke P.Frash J.William Carey Mohamed Mehana Wenfeng Li Bailian Chen Earth and environmental sciences Los Alamos National LaboratoryLos AlamosNMUSA

Debonding at the cement-casing interface is recognized as a principal failure mechanism leading to CO_(2) leakage in *** detachment gives rise to a microannulus,which notably possesses greater permeability than undamaged cement,undermining its sealing ***,the permeability of the microannulus is regarded as a uniform value throughout the ***,fundamentally,a microannulus is one type of fracture,and its gap or aperture size is affected by the effective *** this work,we developed a unique experimental *** equipment facilitates the curing of cement inside a steel casing,the formation of a microannulus between the casing and the cement,and the investigation of the fluid flow dynamics along the microannulus under laboratory-replicated in situ *** microannulus was formed by injecting fluid from one end of the setup,and receiving similar amount of fluid on the other end signified the development of the leakage ***,strain gauges affixed to the casing’s external surface yielded key information on the microannulus’s opening and *** observed a noticeable decline in microannulus hydraulic aperture(or permeability)in relation to effective stress and an exponential equation fits their *** findings also indicate a distinct behavior when comparing liquid CO_(2) with ***,it is easier for liquid CO_(2) to create the ***,the hydraulic aperture range for this microannulus(0.7-6 mm)is considerably smaller than that created by water flow(2-17 mm).Finally,we integrated the stressdependent microannulus aperture size into the combined analysis of well mechanical integrity and well *** outcomes consistently demonstrated that when factoring in the stress-dependent aperture sizes,the leakage rates are 3e5 times compared to a fixed aperture *** traditional assumption of a constant aperture significantly underestimates fluid leakage risks.

关键词： Microannulus Leakage assessment Aperture size Triaxial experiment Carbon sequestration

Mechanistic modeling of copper corrosions in data center environments

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Building Simulation 2024年第3期17卷 483-492页

作者： Rui Zhang Jianshun Zhang Roger Schmidt Jeremy L.Gilbert Department of Mechanical and Aerospace Engineering College of Engineering and Computer ScienceSyracuse UniversitySyracuseNY13244USA Buildings and Transportation Science division Oak Ridge National LaboratoryOak RidgeTN37830USA SyracuseCoE-New York Center of Excellence in environmental and Energy Systems Syracuse University727 E.Washington StreetSyracuseNY13244USA Department of Bioengineering Clemson UniversityClemson-Medical University of South Carolina Bioengineering ProgramCharlestonSC29425USA

Air-side economizers are increasingly used to take advantage of“free-cooling”in data centers with the intent of reducing the carbon footprint of ***,they can introduce outdoor pollutants to indoor environment of data centers and cause corrosion damage to the information technology *** evaluate the reliability of information technology equipment under various thermal and air-pollution conditions,a mechanistic model based on multi-ion transport and chemical reactions was *** model was used to predict Cu corrosion caused by Cl_(2)-containing pollutant *** also accounted for the effects of temperature(25℃and 28℃),relative humidity(50%,75%,and 95%),and *** also identified higher air temperature as a corrosion barrier and higher relative humidity as a corrosion accelerator,which agreed well with the experimental *** average root mean square error of the prediction was 13.7Å.The model can be used to evaluate the thermal guideline for data centers design and operation when Cl_(2)is present based on pre-established acceptable risk of corrosion in data centers’environment.

关键词： chloride pollutant mixture copper corrosion model data center temperature relative humidity synergistic effect