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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)

Multidimensional images and aberrations in STEM

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Chinese Physics B 2024年第9期33卷 68-74页

作者： Eric R.Hoglund Andrew R.Lupini Center for Nanophase Materials Sciences Oak Ridge National LaboratoryOak RidgeTN 37831United States

Recent advances in scanning transmission electron microscopy(STEM)have led to increased development of multidimensional STEM imaging modalities and novel image reconstruction *** interest arises because the main electron lens in a modern transmission electron microscope usually has a diffraction-space information limit that is significantly better than the real-space resolution of the same *** state-of-affairs is sometimes shared by other scattering methods in modern physics and contributes to a broader excitement surrounding multidimensional techniques that scan a probe while recording diffraction-space images,such as ptychography and scanning nano-beam ***,the contrasting resolution in the two spaces raises the question as to what is limiting their effective ***,we examine this paradox by considering the effects of aberrations in both image and diffraction planes,and likewise separate the contributions of pre-and post-sample *** consideration provides insight into aberration-measurement techniques and might also indicate improvements for super-resolution techniques.

关键词： scanning transmission electron microscopy (STEM) aberrations

Security Constrained Distributed Transaction Model for Multiple Prosumers

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CSEE Journal of Power and Energy Systems 2024年第2期10卷 834-843页

作者： Haiteng Han Sichen Shen Zhinong Wei Mohammed Olama Haixiang Zang Guoqiang Sun Yizhou Zhou School of Electrical and Power Engineering Hohai UniversityNanjing 211100China oak ridge national laboratory Oak RidgeTN 37831 USA

Massive access of renewable energy has prompted demand-side distributed resources to participate in regulation and improve flexibility of power systems. With large-scale access of massive, decentralized, and diverse distributed resources, demand-side market members have transformed from traditional “consumers” to “prosumers”. To explore the distributed transaction model of prosumers, in this paper, a multi-prosumer distributed transaction model is proposed, and the Conditional Value-at-Risk (CVaR) theory is applied to quantify potential risks caused by the stochastic characteristics inherited from renewable energy. First, a prosumer model under constraints of the distribution network including photovoltaic units, fuel cells, energy storage system, central air conditioning and flexible loads is established, and a multi-prosumer distributed transaction strategy is proposed to achieve power sharing among multiple prosumers. Second, a prosumer transaction model based on CVaR is constructed to measure risks inherited from the uncertainty of PV output within the prosumer and ensure safety of system operation in extreme PV output scenarios. Then, the alternating direction multiplier method (ADMM) is utilized to solve the constructed model efficiently. Finally, distributed transaction costs of prosumers are distributed fairly based on the generalized Nash equilibrium to maximize social benefits. Simulation results show the multi-prosumer distributed transaction mechanism established under the proposed generalized Nash equilibrium method can encourage power sharing among prosumers, increasing their own income and social benefits. Also, the CVaR can assist decision making of prosumers in weighting the risks and benefits, improving system resilience through energy management of prosumers.

关键词： Alternating direction multiplier method Conditional Value-at-Risk distributed transaction generalized Nash equilibrium prosumer

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

Physics-constrained graph modeling for building thermal dynamics

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Energy and AI 2024年第2期16卷 150-157页

作者： Ziyao Yang Amol D.Gaidhane Ján Drgoňa Vikas Chandan Mahantesh M.Halappanavar Frank Liu Yu Cao School of Electrical Computer and Energy EngineeringArizona State UniversityTempeAZ 85287USA Pacific Northwest national laboratory RichlandWA 99354USA oak ridge national laboratory Oak RidgeTN 37830USA

In this paper,we propose a graph model embedded with compact physical equations for modeling the thermal dynamics of *** principles of heat flow across various components in the building,such as walls and doors,fit the message-passing strategy used by Graph Neural networks(GNNs).The proposed method is to represent the multi-zone building as a graph,in which only zones are considered as nodes,and any heat flow between zones is modeled as an edge based on prior knowledge of the building ***,the thermal dynamics of these components are described by compact models in the *** are further employed to train model parameters from collected *** model training,our proposed method enforces physical constraints(e.g.,zone sizes and connections)on model parameters and propagates the penalty in the loss function of *** constraints are essential to ensure model robustness and *** evaluate the effectiveness of the proposed modeling approach on a realistic dataset with multiple *** results demonstrate a satisfactory accuracy in the prediction of multi-zone ***,we illustrate that the new model can reliably learn hidden physical parameters with incomplete data.

关键词： Physics-constrained learning Graph Neural Networks Compact model Building thermal dynamics

Lithiophilic CoF_(2)@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,I0002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 UniversityWuhan 430056HubeiChina Institute for Advanced Materials and Manufacturing University of TennesseeKnoxilTN 37996USA School of Chemistry&Chemical Engineering Yancheng Institute of TechnologyYancheng 224051JiangsuChina Chemical Sciences Division Oak Ridge National LaboratoryOak RidgeTN 37831USA Applied Materials Division Argonne National LaboratoryLemontIL 60439USA

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 CoF_(2)-carbon hollow sphere(CoF_(2)@C-HS)composite material is successfully prepared via a facile in-situ fluorination and etching *** lithiophilic CoF_(2) acts 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 CoF_(2) and hollow carbon matrix homogenizes the electric field distribution and Li~+*** from these advantages,the CoF_(2)@C-HS-modified copper substrate electrode delivers an enhanced Coulombic efficiency(CE)of 93.7%for 280 cycles at 1 mA cm^(-2)and 1 mA h cm^(-2).The symmetrical cell using CoF_(2)@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^(-2)and an areal capacity of 0.5 mA h cm^(-2).Moreover,the Li@CoF_(2)@C-HS composite anode enables more than 300 stable cycles at 1 C with a capacity retention of 95%in LiFePO_(4)-based full cell and 110 stable cycles at 1 C in LiNi_(0.8)Co_(0.1)Mn_(0.1)O_(2)(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： Lithium metal anode Spatial deposition Stability Nanocomposite Lithiophilic CoF_(2)

Stereoselective recognition of morphine enantiomers by μ-opioid receptor

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national Science Review 2024年第3期11卷 183-191页

作者： Yibo Wang Van A.Ngo Xiaohui Wang laboratory of Chemical Biology Changchun Institute of Applied ChemistryChinese Academy of Sciences Advanced Computing for Life Sciences and Engineering Group Science Engagement Section National Center for Computational Sciences Oak Ridge National Lab School of Applied Chemistry and Engineering University of Science and Technology of China Beijing national laboratory for Molecular Sciences

Stereospecific recognition of chiral molecules plays a crucial role in biological systems. The μ-opioid receptor（MOR） exhibits binding affinity towards（-）-morphine, a well-established gold standard in pain management, while it shows minimal binding affinity for the（+）-morphine enantiomer, resulting in a lack of analgesic activity. Understanding how MOR stereoselectively recognizes morphine enantiomers has remained a puzzle in neuroscience and pharmacology for over half-a-century due to the lack of direct observation techniques. To unravel this mystery, we constructed the binding and unbinding processes of morphine enantiomers with MOR via molecular dynamics simulations to investigate the thermodynamics and kinetics governing MOR's stereoselective recognition of morphine enantiomers. Our findings reveal that the binding of（-）-morphine stabilizes MOR in its activated state, exhibiting a deep energy well and a prolonged residence time. In contrast,（+）-morphine fails to sustain the activation state of ***, the results suggest that specific residues, namely D1142.50and D1473.32, are deprotonated in the active state of MOR bound to（-）-morphine. This work highlights that the selectivity in molecular recognition goes beyond binding affinities, extending into the realm of residence time.

关键词： stereoselective recognition thermodynamics and kinetics residence time morphine enantiomers μ-opioid receptor

Biochar-compost-based controlled-release nitrogen fertilizer intended for an active microbial community

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Frontiers of Agricultural Science and Engineering 2024年第2期11卷 326-343页

作者： Robiul Islam RUBEL Lin WEI Salman ALANAZI Abdulkarim ALDEKHAIL Anne CMCIDREIRA Xufei YANG Sanjita WASTI Samarthya BHAGIA Xianhui ZHAO Department of Agricultural and Biosystem Engineering South Dakota State UniversityBrookingsSD 57007USA Tickle College of Engineering University of Tennessee KnoxvilleKnoxvilleTN 37996USA oak ridge national laboratory Oak RidgeTN 37830USA

Nitrogen(N) fertilizers in agriculture suffer losses by volatilization of N to the air, surface runoff and leaching into the soil, resulting in low N use efficiency(NUE)( 50%) and raising severe environmental pollutions. Controlledrelease nitrogen fertilizers(CRNFs) can control the release of N nutrients to NUE in crop production. Different methods were used to develop new ***, different CRNF technologies are still underdeveloped due to inadequate controlling on N releasing time and/or unsustainable diffusion. The study on the influences of CRNF processing parameters on microbial conditions are lacking when the CRNFs composed of various bio-ingredients such as biochar, composts, and biowaste. The complexity of processing methods, material biodegradability, and other physical properties make current CRNFs of questionable value in agricultural production. This research aims to develop a novel biochar-compost-based controlled-release urea fertilizer(BCRUF) to preserve microbial properties carried by the compost. The BCRUF was synthesized by pelletizing the 50:50(dry, wt/wt) mixture of biochar and compost. BCRUF was loaded with urea and then spray-coated with polylactic acid(PLA). The releasing time of two types of BCRUFs, coated and uncoated with PLA, for 80% of N release in water was up to 6 h at three different temperatures(4, 23, and 40 °C), compared to conventional urea fertilizer and commercial environmentally smart N(ESN) fertilizer. The releasing time of coated BCRUF for 80% N release in soil was up to 192 h(8 days). Fourier-transform infrared spectroscopy(FTIR) analysis revealed that no new functional groups were found in the release solution, indicating no new chemical hazards generated. The differential scanning calorimetry(DSC)tests also verified that its thermal stability could be up to 160 °C. The microbe populations in the BCRUF pellets were reduced after the pelleting and drying processes in BCRUF fabrication, but a few bacteria can endure in t

关键词： Soil microbial community biochar compost controlled-release nitrogen fertilizer polylactic acid spray coating

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