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arXiv 2020年

作者： Vishwakarma, Gaurav Sonpal, Aditya Hachmann, Johannes Department of Chemical and Biological Engineering University at Buffalo State University of New York BuffaloNY14260 United States Computational and Data-Enabled Science and Engineering Graduate Program University at Buffalo State University of New York BuffaloNY14260 United States New York State Center of Excellence in Materials Informatics BuffaloNY14203 United States

This review aims to draw attention to two issues of concern when we set out to make machine learning work in the chemical and materials domain, i.e., statistical loss function metrics for the validation and benchmarking of data-derived models, and the uncertainty quantification of predictions made by them. They are often overlooked or underappreciated topics as chemists typically only have limited training in statistics. Aside from helping to assess the quality, reliability, and applicability of a given model, these metrics are also key to comparing the performance of different models and thus for developing guidelines and best practices for the successful application of machine learning in chemistry. Copyright © 2020, The Authors. All rights reserved.

关键词： Benchmarking

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Nonreciprocal interactions induced by water in confinement

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Physical Review Research 2020年第4期2卷 043244-043244页

作者： Felipe Jiménez-Ángeles Katherine J. Harmon Trung Dac Nguyen Paul Fenter Monica Olvera de la Cruz Department of Materials Science and Engineering Northwestern University Evanston Illinois 60208 USA Applied Physics Graduate Program Northwestern University Evanston Illinois 60208 USA Department of Chemical and Biological Engineering Northwestern University Evanston Illinois 60208 USA Chemical Sciences and Engineering Division Argonne National Laboratory Lemont Illinois 60439 USA Department of Physics and Astronomy Northwestern University Evanston Illinois 60208 USA Department of Chemistry Northwestern University Evanston Illinois 60208 USA

Water mediates electrostatic interactions via the orientation of its dipoles around ions, molecules, and interfaces. This induced water polarization consequently influences multiple phenomena. In particular, water polarization affects ion adsorption and transport, biomolecular self-assembly, and surface chemical reactions. Therefore, it is of paramount importance to understand water-mediated interactions modulated by nanoconfinement at the nanoscale. Here we investigate the effective interaction between two oppositely charged ions in different positions in water confined between two graphene surfaces. We find that the attraction between physisorbed ions is enhanced in the surface normal direction while the in-plane interaction is almost unaffected. The attraction in the surface normal direction is further enhanced by decreasing the confinement distance. Conversely, when one ion is intercalated into the graphene layers, the interaction becomes repulsive. Moreover, upon exchange of the ions' positions along the surface normal direction, the interaction energy changes by about 5kBT. The nonequivalent and directional properties found here, referred to as nonreciprocal interactions, cannot be explain by current water permittivity models in confinement. Our x-ray reflectivity experiments of the water structure near a graphene surface support our molecular dynamics simulation results. Our work shows that the water structure is not enough to infer electrostatic interactions near interfaces.

关键词： Confinement Dielectric properties Surface & interfacial phenomena Polarization Molecular dynamics X-ray reflectivity

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Shear-induced polydomain structures of nematic lyotropic chromonic liquid crystal disodium cromoglycate

arXiv

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arXiv 2020年

作者： Baza, Hend Turiv, Taras Li, Bing-Xiang Li, Ruipeng Yavitt, Benjamin M. Fukuto, Masafumi Lavrentovich, Oleg D. Department of Physics Kent State University OH United States Advanced Materials and Liquid Crystal Institute Kent State University OH United States Materials Science Graduate Program Kent State University OH United States National Synchrotron Light Source II Brookhaven National Laboratory UptonNY United States Department of Material Science and Chemical Engineering Stony Brook University Stony BrookNY United States

Lyotropic chromonic liquid crystals (LCLCs) represent aqueous dispersions of organic disk-like molecules that form cylindrical aggregates. Despite the growing interest in these materials, their flow behavior is poorly understood. Here, we explore the effect of shear on dynamic structures of the nematic LCLC, formed by 14wt% water dispersion of disodium cromoglycate (DSCG). We employ in-situ polarizing optical microscopy (POM) and small-angle and wide-angle X-ray scattering (SAXS/WAXS) to obtain independent and complementary information on the director structures over a wide range of shear rates. The DSCG nematic shows a shear-thinning behavior with two shear-thinning regions (Region I at γ −1 and Region III at γ > 10 s−1) separated by a pseudo-Newtonian Region II (1 s−1 −1). The material is of a tumbling type. In Region I, γ −1, the director realigns along the vorticity axis. An increase of γ above 1 s-1 triggers nucleation of disclination loops. The disclinations introduce patches of the director that deviates from the vorticity direction and form a polydomain texture. Extension of the domains along the flow and along the vorticity direction decreases with the increase of the shear rate to 10 s−1. Above 10 s−1, the domains begin to elongate along the flow. At γ > 100 s−1, the texture evolves into periodic stripes in which the director is predominantly along the flow with left and right tilts. The period of stripes decreases with an increase of γ. The shear-induced transformations are explained by the balance of the elastic and viscous energies. In particular, nucleation of disclinations is associated with an increase of the elastic energy at the walls separating nonsingular domains with different director tilts. The uncovered shear-induced structural effects would be of importance in the further development of LCLC applications. Copyright © 2020, The Authors. All rights reserved.

关键词： Shear deformation

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Sustainable biorefinery with Chlorolobion braunii cultivated in produced water: Bioremediation integrated with the production of exopolysaccharides, biodiesel, and bio-oil

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Chemical engineering Journal 2025年 518卷

作者： Jadson dos Santos França Ravena Maria de Almeida Medeiros Ingrid Rocha Teixeira Jânia Betânia Alves da Silva Denilson de Jesus Assis Carolina Oliveira de Souza Rosangela Regia Lima Vidal Bianca Bomfim Andrade Fernanda Teixeira Cruz José Geraldo Pacheco Roger Fréty Lucas Guimarães Cardoso Graduate Program in Chemical Engineering (PPEQ) Polytechnic School Federal University of Bahia (UFBA) Salvador Bahia Brazil Center of Science and Technology Mechanical Engineering Collegiate Federal University of Recôncavo of Bahia (UFRB) Cruz Das Almas Bahia Brazil School of Exact and Technological Sciences Salvador University Salvador Bahia Brazil Graduate Program in Food Sciences Faculty of Pharmacy Federal University of Bahia (UFBA) Salvador Bahia Brazil Department of Physical Chemistry Institute of Chemistry Federal University of Bahia (UFBA) Salvador Bahia Brazil Health Sciences Institute Federal University of Bahia (UFBA) Salvador Bahia Brazil Catalysis and Materials Laboratory Department of General and Inorganic Chemistry Institute of Chemistry Federal University of Bahia (UFBA) Salvador Bahia Brazil Federal University of Pernambuco (UFPE) Center of Technology and Geosciences Department of Chemical Engineering Institute for Petroleum and Energy Research (i-LITPEG) Laboratory of Refining and Cleaner Technology (Lateclim) Recife PE 50740-540 Brazil

Petroleum extraction generates large volumes of produced water (PW), which is an effluent containing high concentrations of pollutants that impact the environment and present a significant environmental liability for the fossil fuel industry. Among the various treatment approaches, biological methods—particularly those involving microalgae—have shown promise for PW remediation. In this study, we evaluated the bioremediation potential of PW using a microalga Chlorolobion braunii cultivated in 250 L photobioreactors. C. braunii was cultivated in a mixture containing 50 % PW and 50 % BG-11 (Blue green 11) medium (PW50%), while the control comprised only the BG-11 medium. Results demonstrated high removal efficiencies for nitrate (99.54 %), phosphate (77.78 %), iron (94 %), and manganese (75 %), along with a reduction in alkalinity (61 %). A total of 40 g of biomass was produced using 100 L of PW, containing 8.50 % lipids. This biomass mainly contained palmitic acid (C16:0) and elaidic acid (C18:1ω9t), indicating its suitability for biodiesel production according to the International Quality Standards of the American Society for Testing and materials (ASTM D6751 ) and the Brazilian National Agency of Petroleum, Natural Gas, and Biofuels (ANP). The biomass also yielded 35.12 % bio-oil and 57.69 % non-condensable gases during pyrolysis. Furthermore, 30 g of exopolysaccharides (EPS) were obtained, which exhibited pseudoplastic characteristics—a property of industrial interest. Thus, the treatment using 50 % PW for the cultivation of C. braunii was deemed a promising strategy for bioremediation and facilitated the production of high-value bioproducts.

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Corrigendum to “Control of PLA chemical structures by using GMA and DCP during reactive processing and its influence on PLA foamability” [Chem. Eng. Sci. 310 (2025) 121544]

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Chemical engineering science 2025年 313卷

作者： Ana Beatriz Valim Suquisaqui Lívia Maria Garcia Gonçalves Laís Taguchi Possari Eliada Andrade Silva Benedito dos Santos Lima Neto Rosario Elida Suman Bretas Paulo de Tarso Vieira e Rosa Sílvia Helena Prado Bettini Federal University of São Carlos Graduate Program in Materials Science and Engineering Rodovia Washington Luiz Km 235 SP-310 13565-905 São Carlos São Paulo Brazil Federal University of São Carlos Department of Materials Engineering Rodovia Washington Luiz Km 235 SP-310 13565-905 São Carlos São Paulo Brazil São Paulo University Chemistry Institute of São Carlos Avenida Trabalhador São Carlense 400 13566-590 São Carlos São Paulo Brazil University of Campinas Institute of Chemistry Cidade Universitária Zeferino Vaz 13084-862 Campinas São Paulo Brazil

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Mechanically interlocked luminescent molecules

Responsive Materials

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Responsive materials 2023年第2期1卷

作者： Shu Zhang Yi An Xu-Man Chen Ivan Aprahamian Quan Li Institute of Advanced Materials and School of Chemistry and Chemical Engineering Southeast University Nanjing China Contribution: Validation (equal) Visualization (equal) Writing - original draft (lead) Contribution: Visualization (equal) Contribution: Validation (equal) Department of Chemistry 6128 Burke Laboratory Dartmouth College Hanover NH USA Contribution: Writing - review & editing (equal) Materials Science Graduate Program Kent State University Kent OH USA Ivan Aprahamian and Quan Li. Contribution: Funding acquisition (lead) Project administration (lead) Writing - review & editing (equal)

Research into mechanically interlocked luminescent molecules (MILMs), which is the overlapping of mechanically interlocked molecules and luminescent molecules, has intensified over the past few decades. These studies have tapped into and exploited the benefits of mechanically interlocked structures to achieve outstanding and stimulus-responsive optical characteristics, resulting in the synthesis of new types of luminescent systems and exploring their potential uses in different applications. This review describes the salient attributes of MILMs and showcases some of the latest advancements in this field of research.

关键词： luminescent molecules mechanically interlocked molecules organic chemistry supramolecular chemistry

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Charge and spin degrees of freedom in A-site ordered YCu3Co4O12 and CaCu3Co4O12

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Physical Review B 2021年第11期103卷 115149-115149页

作者： Yi-Ying Chin Zhiwei Hu Yuichi Shimakawa Junye Yang Youwen Long A. Tanaka Liu Hao Tjeng Hong-Ji Lin Chien-Te Chen Department of Physics National Chung Cheng University Chiayi 62102 Taiwan Max Planck Institute for Chemical Physics of Solids Nöthnitzer Strasse 40 01187 Dresden Germany Institute for Chemical Research Kyoto University Kyoto 611-0011 Japan Beijing National Laboratory for Condensed Matter Physics Institute of Physics Chinese Academy of Sciences Beijing 100190 China Songshan Lake Materials Laboratory Dongguan Guangdong 523808 China Quantum Matter Program Graduate School of Advanced Science and Engineering Hiroshima University Higashi-hiroshima 739-8530 Japan National Synchrotron Radiation Research Center (NSRRC) 101 Hsin-Ann Road Hsinchu 30076 Taiwan

Using soft x-ray absorption spectroscopy we were able to determine unambiguously the charge and spin states of the transition metal ions in stoichiometric YCu3Co4O12 and CaCu3Co4O12. The trivalent and low-spin nature of both the Cu and Co ions in YCu3Co4O12 makes this correlated system to be effectively a nonmagnetic band semiconductor. The substitution of Y by Ca produces formally tetravalent Co ions but the doped holes are primarily on the oxygen ligands. Concerning the spin degrees of freedom, the trivalent Co ions in YCu3Co4O12 remain low spin upon the Y-Ca substitution, very much unlike the La1−xSrxCoO3 system. The tetravalent Co ions in CaCu3Co4O12 are interestingly also in the low-spin state, which then explains the good electrical conductivity of CaCu3Co4O12 since charge exchange between neighboring Co3+ and Co4+ ions will not be hampered by the spin-blockade mechanism that otherwise would be in effect if the Co4+ and Co3+ spin quantum numbers were to differ by more than one-half. We infer that the stability of the Co low-spin state is related to the very short Co-O bond lengths.

关键词： Electrical conductivity Oxides Strongly correlated systems X-ray absorption spectroscopy

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Correction to: N‑doped carbon nanospheres as selective fluorescent probes for mercury detection in contaminated aqueous media: chemistry, fluorescence probing, cell line patterning, and liver tissue interaction

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Environmental science and pollution research international 2025年第20期32卷 2025 May 6页

作者： Soheil Sojdeh Ali Banitalebi Dehkordi Alireza Badiei Ali Zarrabi Pooyan Makvandi Milad Ashrafizadeh Mohammad Reza Saeb Eder C Lima Mohammad Rabiee Mohsen Asadnia Thomas J Webster Navid Rabiee School of Chemistry College of Science University of Tehran P.O. Box Tehran 14155‑6455 Iran. Department of Biomedical Engineering Faculty of Engineering and Natural Sciences Istinye University Istanbul Turkey. Centre for Materials Interfaces Istituto Italiano Di Tecnologia 56025 Pisa Italy. Sabanci University Orta Mahalle Üniversite Caddesi No. 27 Orhanlı Tuzla 34956 Istanbul Turkey. Department of Polymer Technology Gdańsk University of Technology G. Narutowicza 11/12 80‑233 Gdańsk Poland. Institute of Chemistry Federal University of Rio Grande Do Sul (UFRGS) Av. Bento Goncalves 9500 Postal Box 15003 Porto Alegre ZIP 91501‑970 Brazil. profederlima@***. Biomaterials Group Department of Biomedical Engineering Amirkabir University of Technology Tehran Iran. School of Engineering Macquarie University New South Wales Sydney 2109 Australia. School of Health Sciences and Biomedical Engineering Hebei University of Technology Tijian 300130 China. School of Engineering Saveetha University Chennai 602105 India. Interdisciplinary Laboratory for Advanced Materials (LIMAV) Materials Science and Engineering Graduate Program Federal University of Piaui Teresina 64049‑550 Brazil. Centre for Molecular Medicine and Innovative Therapeutics Murdoch University Perth 6150 Australia.

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Chiral Phonons with Giant Magnetic Moments in a Topological Crystalline Insulator

arXiv

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arXiv 2022年

作者： Hernandez, Felix G.G. Baydin, Andrey Chaudhary, Swati Tay, Fuyang Katayama, Ikufumi Takeda, Jun Nojiri, Hiroyuki Okazaki, Anderson K. Rappl, Paulo H.O. Abramof, Eduardo Rodriguez-Vega, Martin Fiete, Gregory A. Kono, Junichiro Instituto de Física Universidade de São Paulo SP São Paulo05508-090 Brazil Department of Electrical and Computer Engineering Rice University HoustonTX77005 United States Smalley-Curl Institute Rice University HoustonTX77005 United States Department of Physics The University of Texas at Austin AustinTX78712 United States Department of Physics Northeastern University BostonMA02115 United States Department of Physics Massachusetts Institute of Technology CambridgeMA02139 United States Applied Physics Graduate Program Smalley-Curl Institute Rice University HoustonTX77005 United States Department of Physics Graduate School of Engineering Science Yokohama National University Yokohama240-8501 Japan Institute for Materials Research Tohoku University Sendai980-8577 Japan Instituto Nacional de Pesquisas Espaciais SP São José dos Campos12201-970 Brazil Department of Physics and Astronomy Rice University HoustonTX77005 United States Department of Material Science and NanoEngineering Rice University HoustonTX77005 United States

We have studied the magnetic response of transverse optical phonons in Pb1−xSnxTe films. Polarization-dependent terahertz magnetospectroscopy measurements revealed Zeeman splittings and diamagnetic shifts, demonstrating that these phonon modes become chiral in magnetic fields. Films in the topological crystalline insulator phase (x > 0.32) exhibited magnetic moment values that are larger than those for topologically trivial films (x Copyright © 2022, The Authors. All rights reserved.

关键词： Phonons

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Correction to: SARS-CoV-2 removal with a polyurethane foam composite

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Environmental science and pollution research international 2023年第8期30卷 22033页

作者： Guilherme Pereira Schoeler Thays França Afonso Carolina Faccio Demarco Victor Dos Santos Barboza Tito Roberto Sant'anna Cadaval Andrei Valerão Igansi Marcos Alexandre Gelesky Janice Luehring Giongo Rodrigo de Almeida Vaucher Rafael de Avila Delucis Robson Andreazza Postgraduate Program in Environmental Sciences Center for Engineering Federal University of Pelotas R. Benjamin Constant 989 Pelotas RS CEP 96010-020 Brazil. Postgraduate Program in Materials Science and Engineering Federal University of Pelotas R. Gomes Carneiro 01 Pelotas RS CEP 96010-610 Brazil. Graduate Program in Biochemistry and Bioprospecting Research Laboratory in Biochemical and Molecular Biology of Microorganisms (LaPeBBiOM) Federal University of Pelotas RS Av. Eliseu Maciel Campus Universitário s/n Capão Do Leão CEP 96160-000 Brazil. School of Chemistry and Food Federal University of Rio Grande Av. Itália Km 8 s/n Rio Grande RS CEP 96203-000 Brazil. Postgraduate Program in Environmental Sciences Center for Engineering Federal University of Pelotas R. Benjamin Constant 989 Pelotas RS CEP 96010-020 Brazil. robsonandreazza@yahoo.com.br. Postgraduate Program in Materials Science and Engineering Federal University of Pelotas R. Gomes Carneiro 01 Pelotas RS CEP 96010-610 Brazil. robsonandreazza@yahoo.com.br.

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