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High-throughput screening of hypothetical metal-organic frameworks for thermal conductivity

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npj.Computational Materials 2023年第1期9卷 2231-2242页

作者： Meiirbek Islamov Hasan Babaei Ryther Anderson Kutay B.Sezginel jeffrey R.Long Alan j.H.McGaughey Diego A.Gomez-Gualdr.n Christopher E.Wilmer Department of Chemical&Petroleum Engineering University of PittsburghPittsburghPA 15261USA Department of Chemistry University of CaliforniaBerkeleyBerkeleyCA 94720USA Department of Chemical and Biological Engineering Colorado School of MinesGoldenCO 80401USA Department of Chemical and Biomolecular Engineering University of CaliforniaBerkeleyBerkeleyCA 94720USA Materials Sciences Division Lawrence Berkeley National LaboratoryBerkeleyCA 94720USA Department of Mechanical Engineering Carnegie Mellon UniversityPittsburghPA 15213USA Department of Electrical&Computer Engineering University of PittsburghPittsburghPA 15261USA

Thermal energy management in metal-organic frameworks(MOFs)is an important,yet often neglected,challenge for many adsorption-based applications such as gas storage and *** its importance,there is insufficient understanding of the structure-property relationships governing thermal transport in *** provide a data-dr.ven perspective into these relationships,here we perform large-scale computational screening of thermal conductivity k in MOFs,leveraging classical molecular dynamics simulations and 10,194 hypothetical MOFs created using the ToBaCCo 3.0 *** found that high thermal conductivity in MOFs is favored by high densities(>1.0 g cm^(−3)),small pores(10 W m^(−1) K^(−1)),the structures of which we describe in additional detail.

关键词： conductivity thermal pores

Oil-water interfacial tension, wettability alteration and foaming studies of natural surfactant extracted from Vernonia Amygdalina

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Petroleum Research 2022年第3期7卷 350-356页

作者： Happiness Imuetinyan Augustine Agi Afeez Gbadamosi Radzuan j.nin jeffrey Osehd Department of Petroleum Engineering College of Engineering and TechnologyFederal University of Petroleum ResourcesEfurunNigeria Department of Petroleum Engineering School of Chemical and Energy EngineeringFaculty of EngineeringUniversiti Teknologi Malaysia81310Skuda JohorMalaysia Center for Integrative Petroleum Research King Fahd University of Petroleum and MineralsDhahran31262Saudi Arabia Department of Petroleum Engineering Federal University of Technology OwerriNigeria

Surfactant flooding is an enhanced oil recovery(EOR)method for recovering residual oil in the reservoir through mechanism of interfacial tension(IFT)reduction and wettability *** to toxicity and high cost associated with conventional surfactants,recent research has focussed on developing low-cost and environmentally benign ***,a low-cost green surfactant is extracted from Vernonia Amygdalina(VA)and appraised for EOR *** extracted surfactant was characterized using Fourier Transform Infrared(FTIR)and High-Pressure Liquid Chromatography(HPLC).The IFT of the synthesized surfactant at the oil-water interface was determined using Kruss ***,the foam stability of the synthesized surfactant was ***,the wettability of the saponin based natural surfactant(SBNS)at the rock-fluid interface was analysed using Dataphysics dr.p shape *** result revealed that SBNS(1 wt%concentration)stabilized foam for longer periods with half-life of 1100 ***,the synthesized surfactant was effective in lowering the IFT of oil-water interface from 18 mN/m to 0.97 mN/***,SBNS altered the wettability of sandstone cores to water-wetting condition by reducing the contact angle from 118.5° to 45.7°.Overall,SBNS exhibit excellent properties desirable for EOR and thereby recommended as supplementary alternative to conventional surfactants.

关键词： Enhanced oil recovery Surfactant Interfacial tension Wettability Saponin Foam

Selective Pb^(2+) removal and electrochemical regeneration of fresh and recycled FeOOH

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Nano Research 2023年第7期16卷 9352-9363页

作者： Lei Wang Lexane Deligniere Samantha Husmann Regina Leiner Carsten Bahr Shengj.e Zhang Chaochao Dun Matthew M.Montemore Markus Gallei jeffrey j.Urban Choonsoo Kim Volker Presser INM—Leibniz Institute for New Materials Campus D22Saarbrücken 66123Germany Department of Materials Science and Engineering Saarland UniversityCampus D22Saarbrücken 66123Germany Polymer Chemistry Saarland UniversityCampus C42Saarbrücken 66123Germany 4 GEH Wasserchemie GmbH&Co.KGAdolf-Köhne-Straße Osnabrück 49090 Germany Department of Chemical and Biomolecular Engineering Tulane UniversityNew OrleansLA 70118USA The Molecular Foundr. Lawrence Berkeley National Laboratory BerkeleyBerkeleyCA 94720USA Saarene-Saarland Center for Energy Materials and Sustainability Campus C42Saarbrücken 66123Germany Department of Environmental Engineering with Institute of Energy/Environment Convergence Technologies Kongju National University1223-24 Cheonan-daeroCheonan-si 31080Republic of Korea Department of Future Convergence Engineering Kongju National University1223-24 Cheonan-daeroCheonan-si 31080Republic of Korea

Heavy metal pollution is a key environmental *** extracting heavy metals could accomplish water purification and resource recycling *** is a promising approach with a facile process,adaptability for the broad concentration of feed water,and high ***,the adsorption method faces challenges in synthesizing highperformance sorbents and regenerating adsorbents *** is an environmentally friendly sorbent with low-cost production on a large ***,the selectivity behavior and regeneration of FeOOH are seldom ***,we investigated the selectivity of FeOOH in a mixed solution of Co^(2+),Ni^(2+),and Pb^(2+)and proposed to enhance the capacity of FeOOH and regenerate it by using external *** charge,the FeOOH electrode shows a Pb^(2+)uptake capacity of 20 mg/*** applying a voltage of-0.2/+0.8 V,the uptake capacity increases to a maximum of 42 mg/g and the desorption ratio is 70%-80%.In 35 cycles,FeOOH shows a superior selectivity towards Pb^(2+)compared with Co^(2+)and Ni^(2+),with a purity of 97%±3%in the *** high selectivity is attributed to the lower activation energy for Pb^(2+)*** capacity retentions at the 5^(th)and the 35^(th)cycles are ca.80%and ca.50%,respectively,comparable to the chemical regeneration *** industrially exhausted granular ferric hydr.xide as the electrode material,the system exhibits a Pb^(2+)uptake capacity of 37.4 mg/g with high *** work demonstrates the feasibility of regenerating FeOOH by charge and provides a new approach for recycling and upcycling FeOOH sorbent.

关键词： FeOOH electrochemical regeneration selective separation heavy metal ions

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白头鹰的蜕变

Nanocrystal-semiconductor interface： Atomic-resolution cross-sectional transmission electron microscope study of lead sulfide nanocrystal quantum dots on crystalline silicon

作者： (美)杰弗里·j. 史密斯(jeffrey j. Smith)

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Nano Research 2014年第2期7卷 219-227页

作者： Zachary Lingley Krishnamurthy Mahalingam Siyuan Lus Gail j. Brown Anupam Madhukar Mork Family Department of Chemical Engineering and Materials Science University of Southern California Los Angeles California 90089 USA Air Force Research Laboratory Materials and Manufacturing Directorate Wright-Patterson Air Force Base Ohio 45433-7707 USA Department of Physics and Astronomy University of Southern California Los Angeles California 90089 USA

We report on a cross-sectional high resolution transmission electron microscope study of lead sulfide nanocrystal quantum dots （NCQDs） dispersed on electron-transparent silicon nanopillars that enables nearly atomically-resolved simultaneous imaging of the entire composite： the quantum dot, the interfacial region, and the silicon substrate. Considerable richness in the nanocrystal shape and orientation with respect to the substrate lattice is observed. The average NCQD-substrate separation is found to be significantly smaller than the length of the ligands on the NCQDs. Complementary photoluminescence measurements show that light emission from PbS NCQDs on silicon is effectively quenched which we attribute to intrinsic mechanisms of energy and charge transfer from PbS NCQDs to Si.

关键词： nanocrystal quantum dots semiconductor substrate interface atomic structure high resolutiontransmission electronmicroscopy energy and charge transfer solar cells

Machine Learning Chemical Guidelines for Engineering Electronic Structures in Half-Heusler Thermoelectric Materials

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Research 2020年第1期2020卷 978-985页

作者： Maxwell TDylla Alexander Dunn Shashwat Anand Anubhav j.in G.jeffrey Snyder Department of Materials Science and Engineering Northwestern UniversityIL 60208USA Department of Materials Science and Engineering UC BerkeleyCA 94720USA Lawrence Berkeley National Laboratory Energy Technologies AreaCA 94720USA

Half-Heusler materials are strong candidates for thermoelectric applications due to their high weighted mobilities and power factors,which is known to be correlated to valley degeneracy in the electronic band ***,there are over 50 known semiconducting half-Heusler phases,and it is not clear how the chemical composition affects the electronic *** all the n-type electronic structures have their conduction band minimum at either theΓ-or X-point,there is more diversity in the p-type electronic structures,and the valence band maximum can be at either theΓ-,L-,or ***,we use high throughput computation and machine learning to compare the valence bands of known half-Heusler compounds and discover new chemical guidelines for promoting the highly degenerate W-point to the valence band *** do this by constructing an“orbital phase diagram”to cluster the variety of electronic structures expressed by these phases into groups,based on the atomic orbitals that contribute most to their valence ***,with the aid of machine learning,we develop new chemical rules that predict the location of the valence band maximum in each of the *** rules can be used to engineer band structures with band convergence and high valley degeneracy.

关键词： structure valence bands

Efficacy of combined cataract extraction and endoscopic cyclophotocoagulation for the reduction of intraocular pressure and medication burden

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International j.urnal of Ophthalmology(English edition) 2016年第5期9卷 693-698页

作者： Sammie j.Roberts Matthew Mulvahill jeffrey R.SooHoo Mina B.Pantcheva Malik Y.Kahook Leonard K.Seibold Department of Ophthalmology University of Colorado School of MedicineAnschutz Medical Campus Department of Biostatistics University of ColoradoAnschutz Medical Campus

AIM： To report on the efficacy of combined endoscopic cyclophotocoagulation（ECP） and phacoemulsification cataract extraction（PCE） with intraocular lens placement for reduction of intraocular pressure（IOP） and medication burden in glaucoma.·METHODS： A retrospective case review of 91 eyes（73patients） with glaucoma and cataract that underwent combined PCE/ECP surgery was performed. Baseline demographic and ocular characteristics were recorded,as well as intraocular pressure, number of glaucoma medications, and visual acuity postoperatively with 12-month follow-up. Treatment failure was defined as less than 20% reduction in IOP from baseline on two consecutive visits（at 1, 3, 6, or 12 mo postoperatively）,IOP ≥21 mm Hg or ≤5 mm Hg on two consecutive visits, or additional glaucoma surgery performed within12 mo after PCE/ECP.·RESULTS： Overall, mean medicated IOP was reduced from 16.65 mm Hg at baseline to 13.38 mm Hg at 12mo（P 0.0001）. Mean number of glaucoma medications was reduced from 1.88 medications at baseline to 1.48 medications at 12mo（P =0.0003）. At 3mo postoperatively,the success rate was 73.6%（95%CI： 63.3, 81.5）, 57.1% at6mo（95% CI： 46.3, 66.6）, and 49.7% at 12mo（95% CI：38.9, 59.6）. Patient demographic characteristics were not associated with treatment success. The only ocular characteristic associated with treatment success was a higher baseline IOP.· CONCLUSION： Combined PCE/ECP surgery is an effective surgical option for the reduction of IOP and medication burden in glaucoma patients. Patients withhigher baseline IOP levels are most likely to benefit from this procedure.

关键词： endoscopic cyclophotocoagulation glaucoma cataract extraction

CD70-targeting CAR-T cells have potential activity against CD19-negative B-cell Lymphoma

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Cancer Communications 2021年第9期41卷 925-929页

作者： Wenhai Deng Panpan Chen Wen Lei Yang Xu Nengwen Xu jeffrey j.Pu Aibin Liang Wenbin Qian Key Laboratory of Laboratory Medicine Ministry of EducationSchool of Laboratory Medicine and Life SciencesWenzhou Medical UniversityWenzhouZhejiang 325000P.R.China Department of Hematology The Second Affiliated HospitalCollege of MedicineZhejiang UniversityHangzhouZhejiang 310009P.R.China University of Arizona NCI designated Comprehensive Cancer Center TucsonArizona 85719USA Department of Hematology Tongji Hospital of Tongji UniversityShanghai 200065P.R.China Institute of Hematology Zhejiang UniversityHangzhouZhejiang 310003P.R.China National Clinical Research Center for Hematologic Diseases the First Affiliated Hospital of Soochow UniversitySuzhouJiangsu 215006P.R.China

To the Editor:CD19-targeting chimeric antigen receptor T(CAR-T)cell therapy is a revolutionary immunotherapy in treating relapsed or refractory B lineage ***,relapse with CD19-negative tumor after treatment with anti-CD19 CAR-T cells has been reported in different types of B-cell lymphoid malignancies,with a percentage exceeding 10% in patients with acute lymphoblastic leukemia[1]and up to 38% in patients with non-Hodgkin lymphoma(NHL)[2].

关键词： CD19 CAR acute

Toll-like receptor agonists shape the immune responses to a mannose receptor-targeted cancer vaccine

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Cellular & Molecular Immunology 2015年第6期12卷 719-728页

作者： Li-Zhen He jeffrey Weidlick Crystal Sisson Henry C Marsh Tibor Keler Celldex Therapeutics Inc. Hampton N J USA and Celldex Therapeutics Inc. Needham MA USA

Previous studies have documented that selective delivery of protein antigens to cells expressing mannose receptor （MR） can lead to enhanced immune responses. We postulated that agents that influenced the MR expression level, and the activation and migration status of MR-expressing antigen presenting cells, would modulate immune responses to MR-targeted vaccines. To addr.ss this question, we investigated the effect of clinically used adj.vants in human MR transgenic （hMR-Tg） mice immunized with an MR-targeting cancer vaccine composed of the human anti-MR monoclonal antibody B 11 fused with the oncofetal protein, human chorionic gonadotropin beta chain （hCGβ）, and referred to as B 11-hCGβ. We found that humoral responses to low doses of B11-hCGβ could be enhanced by prior administration of GM-CSF, which upregulated MR expression in vivo. However, co-administration of the Toll-like receptor （TLR） agonists, poly-ICLC and/or CpG with B11-hCGβ was required to elicit Thl immunity, as measured by antigen-specific T-cell production of IFN-γ. The TLR agonists were shown to increase the number of vaccine-containing cells in the dr.ining lymph nodes of immunized hMR-Tg mice. In particular, with B11-hCGβand poly-ICLC, a dr.matic increase in vaccine-positive cells was observed in the T-ceU areas of the lymph nodes, compared to the vaccine alone or combined with GM-CSF. Importantly, the absence of the TLR agonists during the priming immunization led to antigen-specific tolerance. Therefore, this study provides insight into the mechanisms by which adj.vants can augment immune responses to B11-hCGβ and have implications for the rationale design of clinical studies combining MR-targeted vaccination with TLR agonists.

关键词： GM-CSF hCGβ mannose receptor Toll-like receptor agonists