Hasil untuk "Chemical engineering"

Menampilkan 20 dari ~8406510 hasil · dari DOAJ, arXiv, CrossRef

JSON API
arXiv Open Access 2026
Life cycle assessment for all organic chemicals

Shaohan Chen, Tim Langhorst, Julian Nöhl et al.

Chemicals are embedded in nearly every aspect of modern society, yet their production poses substantial sustainability concerns. Achieving a sustainable chemical industry requires detailed Life Cycle Assessment (LCA); however, current assessments face many unknowns due to limited, partly inconsistent, and untransparent data coverage since existing Life Cycle Inventory (LCI) databases account for only a tiny fraction of traded chemicals. Here, we introduce the Chemical RetrosYnthesiS for Transparent Assessment of Life-cycles (CRYSTAL) framework, which automatically generates consistent and transparent LCI data for organic chemicals based on their molecular structure using retrosynthesis and machine-learned gate-to-gate inventories. Using the predictive power of CRYSTAL, we create a consistent database for more than 70000 organic chemicals, comprising over 110000 transparent LCI datasets that quantify both feedstock and energy demands, together with associated auxiliary materials, biosphere flows, and waste flows. From this comprehensive database, we identify 50 key environmental hotspots driving high impacts of organic chemical production across multiple environmental categories and pivotal hub chemicals that are most critical for downstream chemical production. In providing this comprehensive data foundation, the CRYSTAL framework offers systematic guidance for targeted engineering and policy interventions. Its transparent, modular nature is designed to shift chemical LCA from a reliance on "unknown unknowns" to a collaboratively improvable mapping of "known unknowns".

en physics.chem-ph, cs.CE
arXiv Open Access 2026
Towards a Goal-Centric Assessment of Requirements Engineering Methods for Privacy by Design

Oleksandr Kosenkov, Ehsan Zabardast, Jannik Fischbach et al.

Implementing privacy by design (PbD) according to the General Data Protection Regulation (GDPR) is met with a growing number of requirements engineering (RE) approaches. However, the question of which RE method for PbD fits best the goals of organisations remains a challenge. We report our endeavor to close this gap by synthesizing a goal-centric approach for PbD methods assessment. We used literature review, interviews, and validation with practitioners to achieve the goal of our study. As practitioners do not approach PbD systematically, we suggest that RE methods for PbD should be assessed against organisational goals, rather than process characteristics only. We hope that, when further developed, the goal-centric approach could support the development, selection, and tailoring of RE practices for PbD.

en cs.SE, cs.CY
DOAJ Open Access 2025
Multi-Level Thermal Modeling and Management of Battery Energy Storage Systems

Zhe Lv, Zhonghao Sun, Lei Wang et al.

With the accelerating global transition toward sustainable energy, the role of battery energy storage systems (ESSs) becomes increasingly prominent. This study employs the isothermal battery calorimetry (IBC) measurement method and computational fluid dynamics (CFD) simulation to develop a multi-domain thermal modeling framework for battery systems, spanning from individual cells to modules, clusters, and ultimately the container level. Experimental validation confirms the model’s accuracy, with the simulated maximum cell temperature of 36.2 °C showing only a 1.8 °C deviation from the measured value of 34.4 °C under real-world operating conditions. Furthermore, by integrating on-site calibrated thermodynamic parameters of the container, a battery system energy efficiency model is established. Combined with the battery aging engineering model, a coupled lifetime–energy efficiency model is constructed. Six different control strategies are simulated and analyzed to quantify the system’s comprehensive lifecycle benefits. The results demonstrate that the optimized control strategy enhances the overall energy storage station revenue by 2.63%, yielding an additional cumulative profit of CNY 13.676 million over the entire lifecycle. This research provides an effective simulation framework and decision-making basis for the thermal management optimization and economic evaluation of battery ESSs.

Production of electric energy or power. Powerplants. Central stations, Industrial electrochemistry
DOAJ Open Access 2025
Sensitivity of aerosol and cloud properties to coupling strength of marine boundary layer clouds over the northwest Atlantic

K. Zeider, K. McCauley, K. McCauley et al.

<p>Quantifying the degree of coupling between marine boundary layer (MBL) clouds and the surface is critical for understanding the evolution of low clouds and explaining the vertical distribution of aerosols and microphysical cloud properties. Previous work has characterized the boundary layer as either coupled or decoupled, but this study rather considers four degrees of coupling, ranging from strongly to weakly coupled. We use aircraft data from the NASA Aerosol Cloud meTeorology Interactions oVer the western ATlantic Experiment (ACTIVATE) to assess aerosol and cloud characteristics for the following four regimes, quantified using differences in liquid water potential temperature (<span class="inline-formula"><i>θ</i><sub>ℓ</sub></span>) and total water mixing ratio (<span class="inline-formula"><i>q</i><sub>t</sub></span>) between flight data near the surface level (<span class="inline-formula">∼150</span> m) and directly below cloud bases: strong coupling (<span class="inline-formula">Δ<i>θ</i><sub>ℓ</sub>≤1.0</span> K, <span class="inline-formula">Δ<i>q</i><sub>t</sub>≤0.8</span> <span class="inline-formula">g kg<sup>−1</sup></span>), moderate coupling with high <span class="inline-formula">Δ<i>θ</i><sub>ℓ</sub></span> (<span class="inline-formula">Δ<i>θ</i><sub>ℓ</sub>&gt;1.0</span> K, <span class="inline-formula">Δ<i>q</i><sub>t</sub>≤0.8</span> <span class="inline-formula">g kg<sup>−1</sup></span>), moderate coupling with high <span class="inline-formula">Δ<i>q</i><sub>t</sub></span> (<span class="inline-formula">Δ<i>θ</i><sub>ℓ</sub>≤1.0</span> K, <span class="inline-formula">Δ<i>q</i><sub>t</sub>&gt;0.8</span> <span class="inline-formula">g kg<sup>−1</sup></span>), and weak coupling (<span class="inline-formula">Δ<i>θ</i><sub>ℓ</sub>&gt;1.0</span> K, <span class="inline-formula">Δ<i>q</i><sub>t</sub>&gt;0.8</span> <span class="inline-formula">g kg<sup>−1</sup></span>). Results show that (i) turbulence is greater in the strong coupling regime compared to the weak coupling regime, with the former corresponding to more vertical homogeneity in 550 nm aerosol scattering, integrated aerosol volume concentration, and giant aerosol number concentration (<span class="inline-formula"><i>D</i><sub>p</sub>&gt;3</span> <span class="inline-formula">µm</span>) coincident with increased MBL mixing; (ii) cloud drop number concentration is greater during periods of strong coupling due to the greater upward vertical velocity and subsequent activation of particles; and (iii) sea salt tracer species (<span class="inline-formula">Na<sup>+</sup></span>, <span class="inline-formula">Cl<sup>−</sup></span>, <span class="inline-formula">Mg<sup>2+</sup></span>, <span class="inline-formula">K<sup>+</sup></span>) are present in greater concentrations in the strong coupling regime compared to weak coupling, while tracers of continental pollution (<span class="inline-formula">Ca<sup>2+</sup></span>, non-sea-salt (nss) <span class="inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" id="M25" display="inline" overflow="scroll" dspmath="mathml"><mrow class="chem"><msup><msub><mi mathvariant="normal">SO</mi><mn mathvariant="normal">4</mn></msub><mrow><mn mathvariant="normal">2</mn><mo>-</mo></mrow></msup></mrow></math><span><svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="34pt" height="16pt" class="svg-formula" dspmath="mathimg" md5hash="95945f53b3fbc040b883e7623294c88b"><svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-25-2407-2025-ie00001.svg" width="34pt" height="16pt" src="acp-25-2407-2025-ie00001.png"/></svg:svg></span></span>, <span class="inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" id="M26" display="inline" overflow="scroll" dspmath="mathml"><mrow class="chem"><msup><msub><mi mathvariant="normal">NO</mi><mn mathvariant="normal">3</mn></msub><mo>-</mo></msup></mrow></math><span><svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="30pt" height="15pt" class="svg-formula" dspmath="mathimg" md5hash="854abc5cffcc47c7a8d3c23f4d8e54ba"><svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-25-2407-2025-ie00002.svg" width="30pt" height="15pt" src="acp-25-2407-2025-ie00002.png"/></svg:svg></span></span>, oxalate, and <span class="inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" id="M27" display="inline" overflow="scroll" dspmath="mathml"><mrow class="chem"><msup><msub><mi mathvariant="normal">NH</mi><mn mathvariant="normal">4</mn></msub><mo>+</mo></msup></mrow></math><span><svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="29pt" height="14pt" class="svg-formula" dspmath="mathimg" md5hash="23356e89e697acb5868d09068ed8ea2c"><svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-25-2407-2025-ie00003.svg" width="29pt" height="14pt" src="acp-25-2407-2025-ie00003.png"/></svg:svg></span></span>) are higher in mass fraction for the weak coupling regime. Additionally, pH and <span class="inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" id="M28" display="inline" overflow="scroll" dspmath="mathml"><mrow class="chem"><msup><mi mathvariant="normal">Cl</mi><mo>-</mo></msup><mo>:</mo><msup><mi mathvariant="normal">Na</mi><mo>+</mo></msup></mrow></math><span><svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="46pt" height="12pt" class="svg-formula" dspmath="mathimg" md5hash="de49dbf95b867cd2cc39cd77ac0f153e"><svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-25-2407-2025-ie00004.svg" width="46pt" height="12pt" src="acp-25-2407-2025-ie00004.png"/></svg:svg></span></span> (a marker for chloride depletion) are consistently lower in the weak coupling regime. There were also differences between the two moderate regimes: the moderate with high <span class="inline-formula">Δ<i>q</i><sub>t</sub></span> regime had greater turbulent mixing and sea salt concentrations in cloud water, along with smaller differences in integrated volume and giant aerosol number concentration across the two vertical levels compared. This work shows value in defining multiple coupling regimes (rather than the traditional coupled versus decoupled) and demonstrates differences in aerosol and cloud behavior in the MBL for the various regimes.</p>

Physics, Chemistry
DOAJ Open Access 2025
Iron-Binding Capacity and Antidiabetic Activity of Baby Clam (<i>Corbiculidae</i> sp.) Meat Protein Hydrolysate

Tam Dinh Le Vo, Thu Huynh, Thuy Thi Le et al.

Baby clam (Corbiculidae sp.) meat is served as a traditional dish in Vietnam, and the antioxidant activity of its protein extract has been discovered. This study evaluates baby clam meat protein hydrolysate's iron-binding capacity (IBC) and antidiabetic activity. Initially, an analysis of the basic chemical composition of the meat was conducted. Subsequently, Alcalase was employed for hydrolysis. The highest IBC and α-amylase inhibition activity were targets for obtaining the best hydrolysis condition, including the clam meat-to-water ratio, enzyme-to-substrate (E:S) ratio, and time. Under the best condition, the hydrolysates demonstrated the IBC of 1246.20 ± 44.00 µg Fe2+/g protein and α-amylase inhibition activity of 48.33 ± 1.44%, approaching three-quarters of the activity of ethylenediaminetetraacetic acid (EDTA) sodium salt and acarbose, respectively. These results served as preliminary data for the development of the protein hydrolysates as a natural iron chelator or α-amylase inhibitor, which could support the treatment of iron deficiency and diabetes.

arXiv Open Access 2025
Enhanced Performance of Highly Activated Carbon and Surface-Treated Porous Polymers as Physical Adsorbents for Chemical Warfare Agents

Sanghyeon Park, Yuseung Hong, Hyunseo Choi

The use of chemical warfare agents (CWAs) in modern warfare cannot be disregarded due to their ease of use and potential for large-scale incapacitation. An effective countermeasure involves the physical adsorption of these agents, preventing their entry through the respiratory tract by non-specific adsorption. In this study, we investigate the physical interaction between potential adsorbents and model gases mimicking CWAs, thereby identifying sufficient conditions for higher physical adsorption performance. Our findings reveal that the physical adsorption capacity is highly sensitive to the surface properties of the adsorbents, with uniform development of micropores, rather than solely high surface area, emerging as a critical factor. Additionally, we identified the potential of porous organic polymers as promising alternatives to conventional activated carbon-based adsorbents. Through a facile introduction of polar sulfone functional groups on the polymer surface, we demonstrated that these polar surface polymers exhibit physical adsorption capabilities for formaldehyde under ambient conditions comparable to high-performance activated carbons. Notably, the superior activated carbon possessed a high BET surface area of 2400 m^2/g and an exceptionally uniform micropore structure with an average pore size of approximately 11 Angstroms. This research paves the way for designing adsorbents with high physical adsorption capacities tailored for CWAs protection, offering a significant advancement in developing next-generation protective materials.

en physics.chem-ph, cond-mat.mtrl-sci
arXiv Open Access 2025
POE-$Δ$: a framework for change engineering

Georgi Markov, Jon G. Hall, Lucia Rapanotti

Many organisational problems are addressed through systemic change and re-engineering of existing Information Systems rather than radical new design. In the face of widespread IT project failure, devising effective ways to tackle this type of change remains an open challenge. This work discusses the motivation, theoretical foundation, characteristics and evaluation of a novel framework - referred to as POE-$Δ$, which is rooted in design and engineering and is aimed at providing systematic support for representing, structuring and exploring change problems of a socio-technical nature, including implementing their solutions when they exist. We generalise an existing framework of greenfield design as problem solving for application to change problems. From a theoretical perspective,POE-$Δ$ is a strict extension to its parent framework, allowing the seamless integration of greenfield and brownfield design to tackle change problems. A Design Science Research methodology was applied over a decade to define and evaluate POE-$Δ$, with significant case study research conducted to evaluate the framework in its application to real-world change problems of varying criticality and complexity. The results show that POE-$Δ$ exhibits desirable characteristics of a design approach to organisational change and can bring tangible benefits when applied in practice as a holistic and systematic approach to change in socio-technical contexts.

en cs.OH, cs.CY
arXiv Open Access 2025
Guidelines for Empirical Studies in Software Engineering involving Large Language Models

Sebastian Baltes, Florian Angermeir, Chetan Arora et al.

Large Language Models (LLMs) are now ubiquitous in software engineering (SE) research and practice, yet their non-determinism, opaque training data, and rapidly evolving models threaten the reproducibility and replicability of empirical studies. We address this challenge through a collaborative effort of 22 researchers, presenting a taxonomy of seven study types that organizes the landscape of LLM involvement in SE research, together with eight guidelines for designing and reporting such studies. Each guideline distinguishes requirements (must) from recommended practices (should) and is contextualized by the study types it applies to. Our guidelines recommend that researchers: (1) declare LLM usage and role; (2) report model versions, configurations, and customizations; (3) document the tool architecture beyond the model; (4) disclose prompts, their development, and interaction logs; (5) validate LLM outputs with humans; (6) include an open LLM as a baseline; (7) use suitable baselines, benchmarks, and metrics; and (8) articulate limitations and mitigations. We complement the guidelines with an applicability matrix mapping guidelines to study types and a reporting checklist for authors and reviewers. We maintain the study types and guidelines online as a living resource for the community to use and shape (llm-guidelines$.$org).

en cs.SE
DOAJ Open Access 2024
Engineering tunable dual peptide hybrid coatings promote osseointegration of implants

Zeyu Shou, Zhibiao Bai, Han Zhou et al.

Utilizing complementary bioactive peptides is a promising surface engineering strategy for bone regeneration on osteogenesis. In this study, we designed block peptides, (Lysine)6-capped RGD (K6-(linker-RGD)3) and OGP (K6-linker-(YGFGG)2), which were mildly grafted onto PC/Fe-MPNs through supramolecular interactions between K6 and PC residues on the MPNs surface to form a dual peptide coating, named PC/Fe@K6-RGD/OGP. The properties of the block peptides coating, including mechanics, hydrophilicity, chemical composition, etc., were detailly characterized by various techniques (ellipsometry, quartz crystal microbalance, X-ray photoelectron spectroscopy, water contact angle, scanning electronic microscopy and atomic force microscopy). Importantly, the RGD/OGP ratio can be well adjusted, which allowed optimizing the RGD/OGP ratio to endow significantly enhanced osteogenic activity of MC3T3-E1 cells through the Wnt/β-catenin pathway, while also promoting cell adhesion, immune regulation, inhibiting osteoclast differentiation and oxidative stress reduction. In vivo, the optimized RGD/OGP coatings promoted bone regeneration and osseointegration around implants in rats with bone defects. In conclusion, rationally designed PC/Fe@K6-RGD/OGP coating integrated RGD and OGP bioactivities, providing a convenient approach to enhance bioinert implant surfaces for bone regeneration.

Medicine (General), Biology (General)
DOAJ Open Access 2024
PG-MACO Optimization Method for Ship Pipeline Layout

LIN Yan, JIN Tingyu, YANG Yuchao

Aimed at the problem of low efficiency of ship pipeline design, an optimization method of pipeline layout is proposed. An optimization mathematical model is established by comprehensively considering the engineering background of safety, economy, coordination and operability, and the defects of ant colony optimization algorithm in dealing with mixed pipeline layout conditions are improved. A spatial state transition strategy for optimizing feasible solution search, a pheromone diffusion mechanism for improving pheromone inspiration effect and accelerating algorithm convergence are proposed, and a multi-ant colony co-evolution mechanism is designed for mixed pipeline layout conditions. Based on the secondary development technology, the application of this method in the third-party design software is realized, and verified by a nuclear primary pipeline layout project. The results show that the pheromone Gaussian diffusion multi ant colony optimization (PG-MACO) algorithm has a better performance and layout effect than the traditional ant colony algorithm. The routing efficiency is improved by 58.38%, the convergence algebra is shortened by 43.24%, the pipeline length is shortened by 33.88%, and the number of pipeline bends is reduced by 41.67%, which verifies the effectiveness and engineering practicability of the proposed method.

Engineering (General). Civil engineering (General), Chemical engineering
arXiv Open Access 2024
KG-EmpiRE: A Community-Maintainable Knowledge Graph for a Sustainable Literature Review on the State and Evolution of Empirical Research in Requirements Engineering

Oliver Karras

In the last two decades, several researchers provided snapshots of the "current" state and evolution of empirical research in requirements engineering (RE) through literature reviews. However, these literature reviews were not sustainable, as none built on or updated previous works due to the unavailability of the extracted and analyzed data. KG-EmpiRE is a Knowledge Graph (KG) of empirical research in RE based on scientific data extracted from currently 680 papers published in the IEEE International Requirements Engineering Conference (1994-2022). KG-EmpiRE is maintained in the Open Research Knowledge Graph (ORKG), making all data openly and long-term available according to the FAIR data principles. Our long-term goal is to constantly maintain KG-EmpiRE with the research community to synthesize a comprehensive, up-to-date, and long-term available overview of the state and evolution of empirical research in RE. Besides KG-EmpiRE, we provide its analysis with all supplementary materials in a repository. This repository contains all files with instructions for replicating and (re-)using the analysis locally or via executable environments and for repeating the research approach. Since its first release based on 199 papers (2014-2022), KG-EmpiRE and its analysis have been updated twice, currently covering over 650 papers. KG-EmpiRE and its analysis demonstrate how innovative infrastructures, such as the ORKG, can be leveraged to make data from literature reviews FAIR, openly available, and maintainable for the research community in the long term. In this way, we can enable replicable, (re-)usable, and thus sustainable literature reviews to ensure the quality, reliability, and timeliness of their research results.

en cs.SE
arXiv Open Access 2024
Practical Guidelines for the Selection and Evaluation of Natural Language Processing Techniques in Requirements Engineering

Mehrdad Sabetzadeh, Chetan Arora

Natural Language Processing (NLP) is now a cornerstone of requirements automation. One compelling factor behind the growing adoption of NLP in Requirements Engineering (RE) is the prevalent use of natural language (NL) for specifying requirements in industry. NLP techniques are commonly used for automatically classifying requirements, extracting important information, e.g., domain models and glossary terms, and performing quality assurance tasks, such as ambiguity handling and completeness checking. With so many different NLP solution strategies available and the possibility of applying machine learning alongside, it can be challenging to choose the right strategy for a specific RE task and to evaluate the resulting solution in an empirically rigorous manner. In this chapter, we present guidelines for the selection of NLP techniques as well as for their evaluation in the context of RE. In particular, we discuss how to choose among different strategies such as traditional NLP, feature-based machine learning, and language-model-based methods. Our ultimate hope for this chapter is to serve as a stepping stone, assisting newcomers to NLP4RE in quickly initiating themselves into the NLP technologies most pertinent to the RE field.

en cs.SE
DOAJ Open Access 2023
Cleaner production and drinking water: Perspectives from a scientometric and systematic analysis for a sustainable performance

Fernando García-Ávila, Rita Cabello-Torres, Sergio Iglesias-Abad et al.

Cleaner Production, as an environmental strategy, is integrated into processes, products, and services to increase efficiency and reduce risks to people and the environment. However, Cleaner Production management in water treatment services does not receive much public attention. To address this need, a scientometric analysis of the integration of Cleaner Production in water treatment was developed to investigate the efficacy and limitations of various Cleaner Production strategies applied in water treatment. A search was carried out in the Scopus database using the keywords ``Cleaner production,'' ``Wastewater treatment,'' and ``Drinking water treatment'' between January 1, 2002, and October 31, 2022. Through the scientometric analysis, it was possible to identify that Cleaner Production has been little applied in drinking water treatment. The reason for this was a systematic review of the application of Cleaner Production in drinking water treatment. The data and information obtained were filtered following the guidelines of the Preferred Reporting Declaration of elements for systematic reviews and meta-analyses (PRISMA). The PICO method was used to structure the important components of the research questions. The results of this review showed that there is currently little application of Cleaner Production in drinking water systems. This article concludes that Cleaner Production is a strategy that contributes to reducing the environmental impact generated by the different activities of treatment and distribution of drinking water. However, it is necessary to carry out research that promotes the dissemination and knowledge of the different Cleaner Production strategies, as well as highlighting the social, environmental, and economic benefits that their application could generate. Future research should aim at the application of Cleaner Production strategies such as water recycling and Good Housekeeping. Technological progress in purification processes can offer promising results for saving water, energy, waste reduction, and gaseous emissions.

Chemical engineering
DOAJ Open Access 2023
Light‐controlled scaffold‐ and serum‐free hard palatal‐derived mesenchymal stem cell aggregates for bone regeneration

Zhiwei Jiang, Na Li, Qin Shao et al.

Abstract Cell aggregates that mimic in vivo cell–cell interactions are promising and powerful tools for tissue engineering. This study isolated a new, easily obtained, population of mesenchymal stem cells (MSCs) from rat hard palates named hard palatal‐derived mesenchymal stem cells (PMSCs). The PMSCs were positive for CD90, CD44, and CD29 and negative for CD34, CD45, and CD146. They exhibited clonogenicity, self‐renewal, migration, and multipotent differentiation capacities. Furthermore, this study fabricated scaffold‐free 3D aggregates using light‐controlled cell sheet technology and a serum‐free method. PMSC aggregates were successfully constructed with good viability. Transplantation of the PMSC aggregates and the PMSC aggregate‐implant complexes significantly enhanced bone formation and implant osseointegration in vivo, respectively. This new cell resource is easy to obtain and provides an alternative strategy for tissue engineering and regenerative medicine.

Chemical engineering, Biotechnology
arXiv Open Access 2023
KineticNet: Deep learning a transferable kinetic energy functional for orbital-free density functional theory

Roman Remme, Tobias Kaczun, Maximilian Scheurer et al.

Orbital-free density functional theory (OF-DFT) holds the promise to compute ground state molecular properties at minimal cost. However, it has been held back by our inability to compute the kinetic energy as a functional of the electron density only. We here set out to learn the kinetic energy functional from ground truth provided by the more expensive Kohn-Sham density functional theory. Such learning is confronted with two key challenges: Giving the model sufficient expressivity and spatial context while limiting the memory footprint to afford computations on a GPU; and creating a sufficiently broad distribution of training data to enable iterative density optimization even when starting from a poor initial guess. In response, we introduce KineticNet, an equivariant deep neural network architecture based on point convolutions adapted to the prediction of quantities on molecular quadrature grids. Important contributions include convolution filters with sufficient spatial resolution in the vicinity of the nuclear cusp, an atom-centric sparse but expressive architecture that relays information across multiple bond lengths; and a new strategy to generate varied training data by finding ground state densities in the face of perturbations by a random external potential. KineticNet achieves, for the first time, chemical accuracy of the learned functionals across input densities and geometries of tiny molecules. For two electron systems, we additionally demonstrate OF-DFT density optimization with chemical accuracy.

en physics.chem-ph, cs.LG
DOAJ Open Access 2022
Enhanced corrosion resistance of AZ31 Mg alloy by one-step formation of PEO/Mg-Al LDH composite coating

Xinxin Zhang, Yupeng Zhang, You Lv et al.

In the present work, a novel one-step plasma electrolytic oxidation (PEO) method is developed for the formation of PEO/Mg-Al layered double hydroxide (LDH) composite coating on AZ31 Mg alloy. Through the control of electrolyte concentration, a Mg-Al LDH layer was formed on the surface of the resultant PEO coating. The corrosion properties of the composite coating were evaluated by electrochemical analysis, hydrogen evolution measurement and salt spraying testing, which exhibited improved corrosion resistance due to the presence of the Mg-Al LDH layer. This work provides a new strategy to take advantage of alloying elements in Mg alloys in PEO treatment to enhance corrosion resistance.

Materials of engineering and construction. Mechanics of materials
arXiv Open Access 2022
Concept Identification for Complex Engineering Datasets

Felix Lanfermann, Sebastian Schmitt

Finding meaningful concepts in engineering application datasets which allow for a sensible grouping of designs is very helpful in many contexts. It allows for determining different groups of designs with similar properties and provides useful knowledge in the engineering decision making process. Also, it opens the route for further refinements of specific design candidates which exhibit certain characteristic features. In this work, an approach to define meaningful and consistent concepts in an existing engineering dataset is presented. The designs in the dataset are characterized by a multitude of features such as design parameters, geometrical properties or performance values of the design for various boundary conditions. In the proposed approach the complete feature set is partitioned into several subsets called description spaces. The definition of the concepts respects this partitioning which leads to several desired properties of the identified concepts. This cannot be achieved with state-of-the-art clustering or concept identification approaches. A novel concept quality measure is proposed, which provides an objective value for a given definition of concepts in a dataset. The usefulness of the measure is demonstrated by considering a realistic engineering dataset consisting of about 2500 airfoil profiles, for which the performance values (lift and drag) for three different operating conditions were obtained by a computational fluid dynamics simulation. A numerical optimization procedure is employed, which maximizes the concept quality measure and finds meaningful concepts for different setups of the description spaces, while also incorporating user preference. It is demonstrated how these concepts can be used to select archetypal representatives of the dataset which exhibit characteristic features of each concept.

DOAJ Open Access 2021
Study on Synergistic Effect of La<sub>2</sub>O<sub>3</sub> Nanoparticles and Silane in Copper Alloy Surface Treatment Solution

LV Xue-fei, LV Ying, LU Hong-jie, GAN Shu-kun, SHI Long

In order to improve the corrosion resistance of the copper alloy surface, the synergistic effect of La2O3&#x00A0;nanoparticles and silane was studied. The formula of the basic silane treatment solution containing silane (PropS-SH) was obtained by orthogonal experiment, and the surface morphology and structure of the copper alloy after treatment were analyzed by scanning electron microscope (SEM) and X-ray diffraction (XRD). Moreover, the effects of La2O3&#x00A0;nanoparticles and silane on the surface properties of copper alloys were analyzed by electrochemical testing methods such as AC impedance. Results showed that the addition of La2O3&#x00A0;nanoparticles and silane enabled the formation of a dense and uniform La/silane composite film on the surface of the copper alloy specimens, which improved the corrosion resistance of the copper alloy. That is to say, La2O3&#x00A0;nanoparticles and silane possessed a synergistic effect on the corrosion resistance of the copper alloy, and the effect was better than traditional BTA passivation effect.

Materials of engineering and construction. Mechanics of materials, Technology

Halaman 18 dari 420326