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arXiv 2023年

作者： bosoni, Emanuele beal, Louis bercx, Marnik blaha, Peter blügel, Stefan bröder, Jens Callsen, Martin Cottenier, Stefaan Degomme, Augustin Dikan, Vladimir Eimre, Kristjan Flage-Larsen, Espen Fornari, Marco Garcia, Alberto Genovese, Luigi Giantomassi, Matteo Huber, Sebastiaan P. Janssen, Henning Kastlunger, Georg Krack, Matthias Kresse, Georg Kühne, Thomas D. Lejaeghere, Kurt Madsen, Georg K.H. Marsman, Martijn Marzari, Nicola Michalicek, Gregor Mirhosseini, Hossein Müller, Tiziano M.A. Petretto, Guido Pickard, Chris J. Poncé, Samuel Rignanese, Gian-Marco Rubel, Oleg Ruh, Thomas Sluydts, Michael Vanpoucke, Danny E.P. Vijay, Sudarshan Wolloch, Michael Wortmann, Daniel Yakutovich, Aliaksandr V. Yu, Jusong Zadoks, Austin Zhu, bonan Pizzi, Giovanni Institut de Ciència de Materials de Barcelona ICMAB-CSIC Campus UAB Bellaterra08193 Spain Univ. Grenoble-Alpes CEA IRIG-MEM-L Sim Grenoble38000 France LausanneCH-1015 Switzerland Institute for Materials Chemistry Technical University of Vienna Getreidemarkt 9/165-TC ViennaA-1060 Austria Peter Grünberg Institut Institute for Advanced Simulation Forschungszentrum Jülich JARA JülichD-52425 Germany Forschungszentrum Jülich JülichD-52425 Germany Department of Electromechanical Systems and Metal Engineering Ghent University Belgium Ghent University Belgium Institute of Atomic and Molecular Sciences Academia Sinica Taipei10617 Taiwan Norwegian EuroHPC Competence Center Sigma2 AS Norway SINTEF Industry Materials Physics Oslo Norway Department of Physics Science of Advanced Materials Program Central Michigan University Mount PleasantMI48859 United States Université catholique de Louvain Chemin des Étoiles 8 Louvain-la-Neuve1348 Belgium LausanneCH-1015 Switzerland Kongens Lyngby2800 Denmark VilligenCH-5232 Switzerland University of Vienna Faculty of Physics Center for Computational Materials Science Kolingasse 14-16 ViennaA-1090 Austria VASP Software GmbH Sensengasse 8 ViennaA-1090 Austria Helmholtz-Zentrum Dresden-Rossendorf GörlitzD-02826 Germany Center for Sustainable Systems Design University of Paderborn PaderbornD-33098 Germany OCAS NV ArcelorMittal Global R&D Gent Pres. J. F. Kennedylaan 3 ZelzateB-9060 Belgium Dynamics of Condensed Matter Theoretical Chemistry University of Paderborn PaderbornD-33098 Germany HPE HPC EMEA Research Lab BaselCH-4051 Switzerland Department of Materials Science & Metallurgy University of Cambridge 27 Charles Babbage Road CambridgeCB3 0FS United Kingdom Advanced Institute for Materials Research Tohoku University 2-1-1 Katahira Aoba Sendai980-8577 Japan Department of Materials Science and Engineering McMaster University 1280 Main Street West HamiltonONL8S 4L8 Canada ePot

In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter physics and materials science research. Only in 2016, however, their precision (i.e., to which extent properties computed with different codes agree among each other) was systematically assessed on elemental crystals: a first crucial step to evaluate the reliability of such computations. We discuss here general recommendations for verification studies aiming at further testing precision and transferability of density-functional-theory computational approaches and codes. We illustrate such recommendations using a greatly expanded protocol covering the whole periodic table from Z=1 to 96 and characterizing 10 prototypical cubic compounds for each element: 4 unaries and 6 oxides, spanning a wide range of coordination numbers and oxidation states. The primary outcome is a reference dataset of 960 equations of state cross-checked between two all-electron codes, then used to verify and improve nine pseudopotential-based approaches. Such effort is facilitated by deploying AiiDA common workflows that perform automatic input parameter selection, provide identical input/output interfaces across codes, and ensure full reproducibility. Finally, we discuss the extent to which the current results for total energies can be reused for different goals (e.g., obtaining formation energies). © 2023, CC bY.

关键词： Density functional theory

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ROLE OF SIMULATION IN RAPID PROTOTYPING FOR CONCEPT DEVELOPMENT

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NAVAL ENGINEERS JOURNAL 1991年第3期103卷 204-211页

作者： KING, JF bARTON, DE J. Fred King:is the manager of the Advanced Technology Department for Unisys in Reston Virginia. He earned his Ph.D. in mathematics from the University of Houston in 1977. He has been principal investigator of research projects in knowledge engineering pattern recognition and heuristic problem-solving. Efforts include the development of a multi-temporal multispectral classifier for identifying graincrops using LANDSAT satellite imagery data for NASA. Also as a member of the research team for a NCI study with Baylor College of Medicine and NASA he helped develop techniques for detection of carcinoma using multispectral microphotometer scans of lung tissue. He established and became technical director of the AI Laboratory for Ford Aerospace where he developed expert scheduling modeling and knowledge acquisition systems for NASA. Since joining Unisys in 1985 he has led the development of object-oriented programming environments blackboard architectures data fusion techniques using neural networks and intelligent data base systems. Douglas E. Barton:is manager of Logistics Information Systems for Unisys in Reston Virginia. He earned his B.A. degree in computer science from the College of William and Mary in 1978 and did postgraduate work in London as a Drapers Company scholar. Since joining Unisys in 1981 his work has concentrated on program management and software engineering of large scale data base management systems and design and implementation of knowledge-based systems in planning and logistics. As chairman of the Logistics Data Subcommittee of the National Security Industrial Association (NSIA) he led an industry initiative which examined concepts in knowledge-based systems in military logistics. His responsibilities also include evaluation development and tailoring of software engineering standards and procedures for data base and knowledge-based systems. He is currently program manager of the Navigation Information Management System which provides support to the Fleet Ballistic Missile Progr

A valuable technique during concept development is rapid prototyping of software for key design components. This approach is particularly useful when the optimum design approach is not readily apparent or several known alternatives need to be rapidly evaluated. A problem inherent in rapid prototyping is the lack of a "target system" with which to interface. Some alternatives are to develop test driver libraries, integrate the prototype with an existing working simulator, or build one for the specific problem. This paper presents a unique approach to concept development using rapid prototyping for concept development and scenario-based simulation for concept verification. The rapid prototyping environment, derived from artificial intelligence technology, is based on a blackboard architecture. The rapid prototype simulation capability is provided through an object-oriented modeling environment. It is shown how both simulation and blackboard technologies are used collectively to rapidly gain insight into a tenacious problem. A specific example will be discussed where this approach was used to evolve the logic of a mission controller for an autonomous underwater vehicle.

关键词： Military engineering

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Cover Picture: Macromol. biosci. 6/2006

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Macromolecular bioscience 2006年第6期6卷

作者： Hak Soo Choi Tooru Ooya Nobuhiko Yui School of Materials Science and the 21st Century COE Program Japan Advanced Institute of Science and Technology 1‐1 Asahidai Nomi Ishikawa 923‐1292 Japan Department of Medicine Harvard Medical School 330 Brookline Avenue SL‐B05 Boston MA 02215 USA Department of Intelligent Design System Engineering Biotechnology Research Center Toyama Prefecrural University 5180 Kurokawa Imizu Toyama 939‐0398 Japan

Cover: The figure shows the formation of a block‐selective polyrotaxane composed of PEI‐b‐PEG‐b‐PEI copolymer by pH‐controlled threading of cyclodextrins (CDs) onto the copolymer. While the CD threads indiscriminately at high pH onto the entire block copolymer, lowering the pH to 4.4 in the presence of 9‐anthraldehyde results in expulsion of the macrocycles from the PEI blocks and capping of the rotaxane by a one‐pot sequence. Further details can be found in the article by H. S. Choi, T. Ooya, and N. Yui * on page 420.

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Corrigendum to “Phosphazene-based covalent organic polymers as metal-free catalysts with improved H 2 generation from NabH 4 in methanol with superior catalytic activity and re-generation ability” [J. Environ. Chem. Eng. 12 2 (2024) 112066]

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Journal of Environmental Chemical engineering 2024年第6期12卷

作者： Sahin Demirci Mustafa Yildiz Nurettin Sahiner Department of Chemistry Faculty of Sciences and Nanoscience and Technology Research and Application Center (NANORAC) Canakkale Onsekiz Mart University Terzioglu Campus Canakkale 17100 Turkey Department of Ophthalmology Morsani College of Medicine University of South Florida Eye Institute 12901 Bruce B Down Blvd MDC 21 Tampa FL 33612 USA Department of Chemical & Biomedical Engineering Director Materials Science and Engineering Program University of South Florida Tampa FL 33620 USA

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ACQUISITION REFORM AND bEST PRODUCT PROCUREMENT - AN engineering VIEW

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NAVAL ENGINEERS JOURNAL 1994年第6期106卷 41-57页

作者： FISHER, DA SKOLNICK, A He has been involved with several weapon system developments. Among these were the Trident II fire control and navigation systems the BSY-I Anti-Submarine Warfare System and the Navy standard computers (UYK44 and EMSP). He served as manager of the Digital Circuits Engineering Branch and was then appointed as manager of the Automatic Test Equipment (ATE) Technology Division. As manager of the ATE Technology Division he was responsible for the SP-23 Fire Control System Support Project the SP-24 Navigation Project and the Fleet Progressive Maintenance Program (2M/ATE). This Division was responsible for selection and application of electronic product technology and for developing fleet test and repair techniques. He holds a B.S. in Electrical Engineering from the University of Evansville and is currently pursuing a Masters of Public Administration at Indiana University-Purdue University Indianapolis. Dr. Alfred Skolnick:retired from the Navy in 1983 with the rank of captain. He is president of System Science Consultants (SSC) specializing in strategic planning technical program definition technology assessment and engineering analyses on selected matters of national interest. Dr. Skolnick taught mathematics and management sciences at University of Virginia and Marymount University. He is adjunct faculty at Northern Virginia Community College. From 1985 to 1989 he was president of the American Society of Naval Engineers. In the Navy he served at Applied Physics Laboratory/The Johns Hopkins University then aboard USSBoston(CAG-1) and played leading roles in several weapon system developments inertial navigation (Polaris) deep submergence (DSRV) and advanced ship designs (SES). He later was director Combat System Integration Naval Sea Systems Command and head Combat Projects Naval Ship Engineering Center. In 1975 he became a major project manager and led the Navy's High Energy Lasers Program in 1981 he was assigned all Navy Directed Energy Weapons development efforts. He was vice president advanced tech

The military services are being moved in the direction of performance-based specifications and standards. They are being steered against dictating ''how to'' produce an item since such action forecloses on the ability to gain access to components or technology that may have a commercial equivalent. Why should the engineering community embrace the new approach? Aside from the obvious weight of it being approved policy, therefore currently mandated, it warrants examination because it is the correct approach at this time when applied to appropriate products. Military specifications and standards are to be displaced then, by acceptable alternative contractor design solutions. Industry bidders will be allowed to propose the particular design details, permitting procurement flexibility by contractually citing only system level or interface requirements, both physical and functional. Hopefully, this can broaden the industrial base and increase competition with reduced costs to follow. Conceptually, the approach appears both performance-sensible and cost-attractive (there are, of course, consequent risks) but how does implementation proceed? Is it possible to pursue the goals envisioned along paths that are not in themselves experimental? Can the American postulate, minimal loss of life and limb to U.S. military people, continue to be honored? Experience and track record elsewhere imply encouraging possibilities in select situations-useful prospects are identified and discussed in practical terms.

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materials ASPECTS OF DAMAGE TOLERANCE AND RELIAbILITY OF SHIP STRUCTURES AND COMPONENTS

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NAVAL ENGINEERS JOURNAL 1994年第4期106卷 192-207页

作者： KHAN, MZS SAUNDERS, DS bURCH, IA MOURITZ, AP Dr. M. Z. Shah-Khan: currently a research scientist received his Bachelor of Engineering degree in Mechanical Engineering from Osmania University India in 1978. He took postgraduate work at Iowa State University receiving an M.S. degree in Metallurgy in 1981. In 1983 he joined University of New South Wales Australia and obtained the Doctor of Philosophy degree in Metallurgy in 1986. In 1986 he assumed his present position where he has been active in the research of fatigue and fracture of high strength naval construction steels in support of the Naval Ship Structure Research Program. His recent work has been in the development and application of techniques for the measurement of residual stress during the fabrication of a submarine hull. Dr. D. S. Saunders: B. Appl. Sc. (Hons) Adelaide Ph.D. Monash is a principal research scientist and has been involved in research into the fatigue and fracture behaviour of steels and aluminum alloys. He has worked on the development of fracture toughness specimens for artillery projectiles and rocket motors and has undertaken development and application of elastic-plastic fracture toughness techniques to high strength steels for military applications. More recently he has studied the fatigue behaviour of carbon fibre composite laminates for aircraft applications. Present research involves the application of composite materials to naval structures and the development of fracture mechanics methods which can predict fracture properties in materials under high rates of loading. Dr. Saunders is a member of the Institution of Engineers of Australia and is affiliated with the Materials Society and the Composite Structures Society of the IEAust. Mr. Ian A. Burch: Dip. Appl. Sci. in Sec. Metallurgy Royal Melbourne Institute of Technology is an experimental officer and is involved in assessing the fracture properties of high strength hull steels for ship and submarine use. He is currently involved in developing the crack arrest fracture toughness test for assessing the dynami

The design and development process prior to the fabrication of maritime structures such as merchant ships, naval surface ships and submarines include the specification of a range of materials required to perform under most adverse conditions of environment and operational loads. The damage tolerance and reliability of such structures can only be assured through appropriate materials selection, application of regorous testing methodologies and through-life inspection and monitoring. The importance of the consideration of damage tolerance and reliability of maritime structures can be gauged by the consequences of in-service failures;for example, the break-up of merchant ships resulting in environmental disasters, loss of lives and wartime damage of naval ships and submarines. Factors that lead to service failures include corrosion, fatigue, corrosion fatigue, low toughness and poor design, and often these factors occur in combination. The range of materials used in maritime structures is diverse and includes mild steel (ship) plate, micro-alloyed steels, aluminium alloys and monolithic and foam sandwich glass fibre laminates. These materials all have different responses to the environmental and loading conditions and consequently extensive materials testing programs are necessary to put damage tolerance and reliability indicators in place. This paper addresses the materials and testing aspects of damage tolerance and reliability assessment of maritime structures, and deals broadly with corrosion and corrosion fatigue testing;fracture toughness testing;measurement of residual stresses within the structure;damage assessment and life calculations. The paper discusses testing methodologies that obtain essential property data for various materials under a range of environmental and loading conditions. The paper briefly addresses the application of property data to the prediction of the behavior of maritime structures and components as well as application to life prediction

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In-situ electric field control of THz non-reciprocal directional dichroism in the multiferroic ba2CoGe2O7

arXiv

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arXiv 2021年

作者： Vít, J. Viirok, J. Peedu, L. Rõõm, T. Nagel, U. Kocsis, V. Tokunaga, Y. Taguchi, Y. Tokura, Y. Kézsmárki, I. balla, P. Penc, K. Romhányi, J. bordács, Sandor Department of Physics Budapest University of Technology and Economics Budapest1111 Hungary Institute of Physics Ascr Na Slovance 2 Prague 8182 21 Czech Republic Faculty of Nuclear Science and Physical Engineering Czech Technical University Břehová 7 Prague 1115 19 Czech Republic National Institute of Chemical Physics and Biophysics Akadeemia tee 23 Tallinn12618 Estonia Wako351-0198 Japan Department of Advanced Materials Science University of Tokyo Kashiwa277-8561 Japan Department of Applied Physics Tokyo College University of Tokyo Tokyo113-8656 Japan Experimental Physics v Center for Electronic Correlations and Magnetism University of Augsburg Augsburg86135 Germany Institute for Solid State Physics and Optics Wigner Research Centre or Physics PO Box. 49 BudapestH-1525 Hungary Department of Physics and Astronomy University of California Irvine 4129 Frederick Reines Hall IrvineCA United States Hungarian Academy of Sciences Premium Postdoctor Program Budapest1051 Hungary

Non-reciprocal directional dichroism, also called the optical-diode effect, is an appealing functional property inherent to the large class of non-centrosymmetric magnets. However, the in-situ electric control of this phenomenon is challenging as it requires a set of conditions to be fulfilled: Special symmetries of the magnetic ground state, spin-excitations with comparable magnetic- and electricdipole activity and switchable electric polarization. We demonstrate the isothermal electric switch between domains of ba2CoGe2O7 possessing opposite magnetoelectric susceptibilities. Combining THz spectroscopy and multiboson spin-wave analysis, we show that unbalancing the population of antiferromagnetic domains generates the non-reciprocal light absorption of spin excitations. Copyright © 2021, The Authors. All rights reserved.

关键词： Electric fields

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Fabrication of organo-silica thin film for water desalination from dual silicate precursor (tetraethylorthosilicate & methyltriethoxysilane)

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AIP Conference Proceedings 2023年第1期2682卷

作者： Dewi Puspita Sari Muthia Elma Mahmud Mahmud basir basir Mita Riani Rezki Rahmawati Rahmawati Lilis Septyaningrum Gesit Satriaji Saputro Aulia Rahma 1Natural Resource and Environmental Management Department Pascasarjana Lambung Mangkurat University Jl. A. Yani KM 36 Banjarbaru 70714 Indonesia 2Chemical Engineering Department Faculty of Engineering Lambung Mangkurat University Jl. A. Yani KM 36 Banjarbaru 70714 Indonesia 4Wetland-Based Materials Research Center Lambung Mangkurat University Banjarbaru 70714 Indonesia 5Environmental Science Department Postgraduate Program Lambung Mangkurat University Jl. Brigjen H. Hasan Basri Kayu Tangi Banjarmasin 70123 Indonesia 3Environmental Engineering Department Faculty of Engineering Lambung Mangkurat University Jl. A. Yani KM 36 Banjarbaru 70714 Indonesia

A modification of silica structure is urgently needed to improve silica-based matrices applied for water desalination. It is due to the hydrophilic properties owned by pure silica structures, and it is also caused by the silica pore was collapse during ions water exposed on membrane surfaces. According to that, this study is aimed to fabricate and to observe the innovation of silica membranes modified matrices by mixing the main precursor of tetraethylorthosilicate (TEOS) and methyltriethoxysilane (MTES) as sources of silicate as well as carbon applied for water desalination. The mixtures of MTES:TEOS (10:90) was mixed with acid-base catalysts using sol gel method. This process and reaction were held for 3 h nonstop. The modified organo-silica sols were dried by oven for 24 h and grinded into powder that called xerogel. Then it was calcined using furnace for 1 h at 350 and 450 °C using RTP (rapid thermal processing) method which under variation of condition (vacuum and air/atmosphere). Functionalization of modified organo-silica membranes were investigated using FTIR spectra and Fityk software. The results show the modified organo-silica derived from MTES (as a carbon source) exhibited the functionalization of siloxane (Si-O-Si), silanol (Si-OH), and silica-carbon (Si-C) functional groups. The optimum organo-silica MTES:TEOS mixture was obtained from sample calcined at 450 °C under vacuum calcination. The presence of carbon bonds causes the pores formed tend to be small but strong so it is suitable for application in the desalination process.

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Novel carbon templated silica membrane prepared from Nypa fruticans leaf for seawater desalination

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AIP Conference Proceedings 2023年第1期2682卷

作者： Elsa Nadia Pratiwi Muthia Elma Mahmud Mahmud basir basir Mita Riani Rezki Era Nandita Radiya Oktaviana Siti Fatimah Gesit Satriaji Saputro Erdina Lulu Atika Rampun Aulia Rahma 1Natural Resource and Environmental Management Department Pascasarjana Lambung Mangkurat University Jl. A. Yani KM 36 Banjarbaru 70714 Indonesia 2Chemical Engineering Department Faculty of Engineering Lambung Mangkurat University Jl. A. Yani KM 36 Banjarbaru 70714 Indonesia 4Wetland-Based Materials Research Center Lambung Mangkurat University Banjarbaru 70714 Indonesia 5Environmental Science Department Postgraduate Program Lambung Mangkurat University Jl. Brigjen H. Hasan Basri Kayu Tangi Banjarmasin 70123 Indonesia 3Environmental Engineering Department Faculty of Engineering Lambung Mangkurat University Jl. A. Yani KM 36 Banjarbaru 70714 Indonesia

Inorganic material applied for membrane technology such as silica is well employed for water desalination nowadays. Silica membrane is favorable to use to offer high selectivity and robust materials. However, it also has a debility due to unstable matrices when contact to water. Nypa fruticans leaf was fundamentally containing carbon which is potential as templating agent to enhanced the hydro-stability. The objective of this work is to investigate performance of nypa-silica membrane for desalination of seawater. Nypa-silica membrane prepared by mixing silica sol and carbon from nypa (0.1, 0.5 and 2.5 %) for 90 min at cold temperature. Then membrane support was immersed into nypa-silica sol by dipcoater and calcined at 350 and 450°C under inert atmosphere condition via rapid thermal processing (RTP) technique. Silica-nypa membranes were tested by seawater desalination (3.5 wt% NaCl) by pervaporation. Carbon from nypa gave a good impact to silica base membrane performance depends on template loading. Increasing concentration of nypa may reduce water flux of permeate. The result of membrane in this work rather low water flux. However, all of membranes show great salt rejection >99.9%. Interestingly, the permeate salt concentration of all silica-nypa membranes performed less than 600 ppm of limited total dissolved salt on drinking water according to standards given by the World Health Organization (WHO).

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Parameter processes and their impact on Tinospora cordifolia stem extracts for antibacterial and antioxidant materials

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materials Today: Proceedings 2023年

作者： Ahmad Royani Muhammad Hanafi Puspa Dewi N. Lotulung Muhammad Eka Prastya Chandrabhan Verma Akram Alfantazi Azwar Manaf Postgraduate Program of Materials Science Study Department of Physics Faculty of Mathematics and Natural Sciences Universitas Indonesia Depok 16424 Indonesia Research Center for Metallurgy National Research and Innovation Agency (BRIN) Tangerang Selatan Banten 15314 Indonesia Research Center for Pharmaceutical Ingredients and Traditional Medicine National Research and Innovation Agency (BRIN) Tangerang Selatan Banten 15314 Indonesia Research Center for Chemistry National Research and Innovation Agency (BRIN) Tangerang Selatan Banten 15314 Indonesia Department of Chemical Engineering Khalifa University of Science and Technology P. O. Box 127788 Abu Dhabi United Arab Emirates

This work extracted the Tinospora cordifolia stem for antibacterial and antioxidant materials. The stems of T. cordifolia were extracted by using a simple maceration method. The effect of three independent variables (solvent ratios, temperature, and extraction time) was investigated to obtain optimal conditions. Ten grams of T. cordifolia were extracted using a mixture of methanol–water ratios 00:100, 15:85, 30:70, and 45:55 (% v/v) at 50–95 °C for 0.5 to 3 h. The total phenolic and flavonoid content in the T. cordifolia extracts was analyzed by Folin-Ciocalteu and Colorimetric-AlCl 3 methods. The antibacterial activities against Pseudomonas aeruginosa were assessed by serial dilution methods, and antioxidant properties were performed by DPPH methods. The optimum condition was achieved at methanol–water ratios of 00:100 % (v/v) at 95 °C for 2 h. The yield extraction for this condition is around 13.97%. The total phenolic and flavonoid contents for these conditions are about 6.85% and 7.07%, respectively. The minimum inhibitory concentration value against P. aeruginosa is 1024 µg/mL, and the minimum bacterial concentration is above 2048 µg/mL. Meanwhile, the antioxidant obtained is 217.55 µg/mL at a ratio of 00:100 methanol–water. The extraction process parameters significantly influenced the phytochemical (TPC and TFC), antibacterial activity, and antioxidant properties of T. cordifolia stem extracts. This work clearly shows the antibacterial potential of T. cordifolia stem extracts, suggesting that more investigation is required to isolate the bioactive compounds in this extract.

关键词： Antibacterial Antioxidant Maceration Parameter effect P. aeruginosa T. cordifolia

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