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Experimental and theoretical insights into copper phthalocyanine-based covalent organic frameworks for highly efficien radioactive iodine capture

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Chinese Chemical Letters 2022年第7期33卷 3549-3555页

作者： Xuewei Liu Anrui Zhang Ran Ma Bo Wu Tao Wen Yuejie Ai Mingtai Sun Jie Jin Suhua Wang Xiangke Wang MOE Key Laboratory of Resources and Environmental Systems Optimization College of Environment and Chemical EngineeringNorth China Electric Power UniversityBeijing 102206China Guangdong Provincial Key Laboratory of Petrochemical Pollution Process and Control School of Environmental Science and EngineeringGuangdong University of Petrochemical TechnologyMaoming 525000China

Exploring efficient materials for capturing radioactive iodine in nuclear waste is of great significance for the progress of nuclear energy as well as the protection of ecological *** organic frameworks(COFs)have emerged as promising adsorbents because of their predesignable and functionalizable skeleton ***,it remains a grand challenge to achieve large scale preparation of *** this work,we developed a mild and efficient microwave irradiation method instead of the traditional solvothermal method to prepare copper phthalocyanine-based covalent organic frameworks(Cu_(x)Pc-COFs)within only 15 *** nitrogen-rich 1,2,4,5-tetracarbonitrilebenzene(TCNB)was selected as the solely organic ligand to construct copper phthalocyanine-based 2D conjugated *** resultant Cu_(x)Pc-COFs exhibited excellent iodine enrichment with 2.99 g/g for volatile iodine and 492.27 mg/g for iodine-cyclohexane solution,respectively,outperforming that of many porous *** indicated by spectroscopic analysis and DFT calculations,this impressive adsorption performance can be attributed to the charge transfer arising from nitrogen-rich phthalocyanine structures and electron-richπ-conjugated systems with iodine ***,the strong electrostatic interaction between Cu(Ⅱ)on chelate centers and polyiodide anions(I_(x)^(-))also play an important role in the firmly trapping radioactive ***,this study provides a facile and intelligent approach to implement metal-based COFs for the remediation of toxic radioactive iodine.

关键词： Cu_(x)Pc-COFs Microwave Iodine adsorption Charge transfer Electrostatic interaction

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Bilevel optimisation with embedded neural networks: Application to scheduling and control integration

arXiv

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arXiv 2023年

作者： Jiménez J., Roberto X. Siemens Process Systems Engineering Limited London United Kingdom

Decision-making architectures in the process industries require scheduling problems to explicitly account for control considerations in their optimisation. The literature proposes two traditional ways to solve this integrated problem: hierarchical and monolithic approaches. The monolithic approach ignores the control level's objective and incorporates it as a constraint into the upper level at the cost of suboptimality. The hierarchical approach requires solving a mathematically complex bilevel problem with the scheduling acting as the leader/upper-level and control as the follower/lower level. The linking variables between both levels belong to a small subset of scheduling and control decision variables. For this subset of variables, data-driven surrogate models have been used to learn follower responses to different leader decisions. In this work, we propose to use ReLU neural networks for the control level. Consequently, the bilevel problem is collapsed into a single-level MILP that is still able to account for the control level's objective. This single-level MILP reformulation is compared with the monolithic approach and benchmarked against embedding a nonlinear expression of the neural networks into the optimisation. Moreover, a neural network is used to predict control level feasibility. The case studies involve batch reactor and sequential batch process scheduling problems. The proposed methodology finds optimal solutions while largely outperforming both approaches in terms of computational time. Additionally, due to well-developed MILP solvers, adding ReLU neural networks in a MILP form marginally impacts the computational time. The solution's error due to prediction accuracy is correlated with the neural network training error and can lead to suboptimal solutions. Overall, we expose how - by using an existing big-M reformulation and being careful about integrating machine learning and optimisation pipelines - we can more efficiently solve the bilevel schedu

关键词： Batch reactors

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Letter to the Editor regarding "Methodological framework for life cycle assessment of sustainable aviation (SA) systems"

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Science of the Total Environment 2025年 979卷

作者： Weinold, Michael P. McKenna, Russell Laboratory for Energy Systems Analysis PSI Centers for Nuclear Engineering & Sciences and Energy & Environmental Sciences Villigen Switzerland Chair of Energy Systems Analysis Institute of Energy and Process Engineering Department of Mechanical and Process Engineering ETH Zurich Zurich Switzerland

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Using Yield and Entropy-Based Characteristics for Circular Economy

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Circular Economy and Sustainability 2024年第3期4卷 2169-2197页

作者： Compart, Fred Gräbner, Martin Fraunhofer Institute for Ceramic Technologies and Systems IKTS Dresden Germany TU Bergakademie Freiberg Institute of Energy Process Engineering and Chemical Engineering (IEC) Freiberg Germany TU Bergakademie Freiberg Center for Efficient High Temperature Processes and Materials Conversion (ZeHS) Freiberg Germany

Environmental impacts of the extant linear carbon economy and aspects of conservation of resources demand a transformation to a circular carbon economy (CCE). In view of this transformation, carbon-containing plastic products should be reused and recycled to prevent or minimize the release of their carbon content into the environment. Different plastic waste feedstock recycling strategies are applicable, with different degrees of feedstock destruction, depending on the degree of degradation and contamination of the intended recycle fractions. The evaluation of the effectiveness of recycling processes by substance and carbon-based yield and entropic characteristics could be a part of the overall evaluation strategy for recycling processes. Possible principles and base equations of such substance and carbon-based yield and entropic characteristics, extracted from the literature and adapted, are delineated in this article. Substance-based characteristics could be applied for physical recycling processes in which the aspired recovery substances remain preserved and are physically separated. A resort to carbon-based characteristics could be practiced for recycling and combustion processes, in which the feedstock is chemically destroyed, and new substances are possibly synthesized. Stylized process examples depict the way of a joint usage of yield and entropic characteristics. © The Author(s) 2024.

关键词： Chemical recycling Circular carbon economy Circular economy Mechanical recycling Statistical entropy analysis

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Letter to the Editor regarding "A comparison and methodological proposal for hybrid approaches to quantify environmental impacts: A case study for renewable energies"

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Science of the Total Environment 2025年 964卷 178388页

作者： Weinold, Michael P. Laboratory for Energy Systems Analysis PSI Centers for Nuclear Engineering & Sciences and Energy & Environmental Sciences Villigen Switzerland Chair of Energy Systems Analysis Institute of Energy and Process Engineering Department of Mechanical and Process Engineering ETH Zurich Zurich Switzerland

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Graph Neural Networks embedded into Margules model for vapor-liquid equilibria prediction

arXiv

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arXiv 2025年

作者： Medina, Edgar Ivan Sanchez Sundmacher, Kai Process Systems Engineering Max Planck Institute for Dynamics of Complex Technical Systems Sandtorstraße 1 Saxony-Anhalt Magdeburg39106 Germany Chair for Process Systems Engineering Otto-von-Guericke University Universitätsplatz 2 Saxony-Anhalt Magdeburg39106 Germany

Predictive thermodynamic models are crucial for the early stages of product and process design. In this paper the performance of Graph Neural Networks (GNNs) embedded into a relatively simple excess Gibbs energy model, the extended Margules model, for predicting vapor-liquid equilibrium is analyzed. By comparing its performance against the established UNIFAC-Dortmund model it has been shown that GNNs embedded in Margules achieves an overall lower accuracy. However, higher accuracy is observed in the case of various types of binary mixtures. Moreover, since group contribution methods, like UNIFAC, are limited due to feasibility of molecular fragmentation or availability of parameters, the GNN in Margules model offers an alternative for VLE estimation. The findings establish a baseline for the predictive accuracy that simple excess Gibbs energy models combined with GNNs trained solely on infinite dilution data can achieve. © 2025, CC BY-NC-SA.

关键词： Graph neural networks

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Ce^(3+):Lu_(3)Al_(5)O_(12)–Al_(2)O_(3) optical nanoceramic scintillators elaborated via a low-temperature glass crystallization route

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Journal of Advanced Ceramics 2023年第2期12卷 268-278页

作者： Jie FU Shaowei FENG Yongchang GUO Ying ZHANG Cécile GENEVOIS Emmanuel VERON Mathieu ALLIX Jianqiang LI School of Materials Science and Engineering University of Science and Technology BeijingBeijing 100083China State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China CNRS CEMHTI UPR 3079Universitéd’OrléansOrléans 45071France University of Chinese Academy of Sciences Beijing 100049China

Transparent Ce:lutetium aluminum garnet(Ce:Lu_(3)A_(l5)O_(12),Ce:LuAG)ceramics have been regarded as potential scintillator materials due to their relatively high density and atomic number(Zeff).However,the current Ce:LuAG ceramics exhibit a light yield much lower than the expected theoretical value due to the inevitable presence of LuAl antisite defects at high sintering *** work demonstrates a low-temperature(1100℃)synthetic strategy for elaborating transparent LuAG–Al_(2)O_(3) nanoceramics through the crystallization of 72 mol%Al_(2)O_(3)–28 mol%Lu_(2)O_(3)(ALu28)bulk *** biphasic nanostructure composed of LuAG and Al_(2)O_(3) nanocrystals makes up the whole ceramic *** of Al_(2)O_(3) is distributed among LuAG grains,and the rest is present inside the LuAG *** dense biphasic LuAG–Al_(2)O_(3) nanoceramics are highly transparent from the visible region to mid-infrared(MIR)region,and particularly the transmittance reaches 82%at 780 ***,LuAl antisite defect-related centers are completely undetectable in X-ray excited luminescence(XEL)spectra of Ce:LuAG–Al_(2)O_(3) nanoceramics with 0.3–1.0 at%*** light yield of 0.3 at%Ce:LuAG–Al_(2)O_(3) nanoceramics is estimated to be 20,000 ph/MeV with short 1μs shaping time,which is far superior to that of commercial Bi_(4)Ge_(3)O_(12)(BGO)single *** results show that a low-temperature glass crystallization route provides an alternative approach for eliminating the antisite defects in LuAG-based ceramics,and is promising to produce garnet-based ceramic materials with excellent properties,thereby meeting the demands of advanced scintillation applications.

关键词： glass crystallization garnet antisite defects Lu_(3)Al_(5)O_(12)-Al_(2)O_(3)(LuAG-Al_(2)O_(3))transparent ceramics nanoceramics scintillation

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Analysis of first-order model for thermistors in compressible flows temperature measurement 36

Analysis of first-order model for thermistors in compressibl...

引用

36th International Conference on Efficiency, Cost, Optimization, Simulation and Environmental Impact of Energy systems, ECOS 2023

作者： Valencia-Santana, Jorge Mendieta-Pino, Carlos Ramos-Martín, Alejandro Henríquez-Concepción, Vicente University Institute of Intelligent Systems and Numeric Applications in Engineering University of Las Palmas de Gran Canaria Spain Process Engineering Department University of Las Palmas de Gran Canaria Spain

ISBN: (纸本)9781713874928

Thermal variation is assumed to be one of the main source of uncertainty in dimensional measurements and must be controlled in order to analyse and quantify its possible effects. Therefore, as the analysis of temperature control is influenced by different complex non-linear heat transfer effects, the study of this variable is considered a highly application dependent measurement problem. However, temperature measurement devices are often designed primarily to increase their durability, so they remain vulnerable to transient effects. Hence, improvements in mathematical models of general purpose temperature sensors through the knowledge of its response in the application would significantly improve their performance and accuracy. © (2023) by ECOS 2023 All rights reserved.

关键词： Temperature measurement

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Lattice-Boltzmann simulations for analysing the detachment of micron-sized spherical particles from surfaces with large-scale roughness structures

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Particuology 2022年第2期20卷 47-59页

作者： Yan Cui Martin Sommerfeld School of Mechanical Science and Engineering Huazhong University of Science and TechnologyWuhan 430074HubeiChina Multiphase Flow Systems Institute of Process EngineeringOtto-von-Guericke-University MagdeburgHoher Weg 7bD-06120 Halle(Saale)Germany

Fully resolved numerical simulations of a micron-sized spherical particle residing on a surface with large-scale roughness are performed by using the Lattice-Boltzmann *** aim is to investigate the influence of surface roughness on the detachment of fine drug particles from larger carrier particles for transporting fine drug particles in a DPI(dry powder inhaler).Often the carrier surface is modified by mechanical treatments for modifying the surface roughness in order to reduce the adhesion force of drug ***,drug particle removal from the carrier surface is equivalent to the detachment of a sphere from a rough plane *** a sphere with a diameter of 5μm at a particle Reynolds number of 1.0,3.5 and 10 are *** surface roughness is described as regularly spaced semi-cylindrical asperities(with the axes oriented normal to the flow direction)on a smooth *** influence of asperity distance and size ratio(*** radius of the semi-cylinder to the particle radius,Rc/Rd)on particle adhesion and detachment are *** asperity distance is varied in the range 1.2

关键词： Lattice-Boltzmann method Fully-resolved simulations Particle detachment Surface roughness Semi-cylindrical asperities Particle detachment model

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Accelerating Factor Xa inhibitor discovery with a de novo drug design pipeline

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Chinese Journal of Chemical engineering 2024年第8期72卷 85-94页

作者： Yujing Zhao Qilei Liu Jian Du Qingwei Meng Liang Sun Lei Zhang State Key Laboratory of Fine Chemicals Frontiers Science Center for Smart Materials Oriented Chemical EngineeringInstitute of Chemical Process Systems EngineeringSchool of Chemical EngineeringDalian University of TechnologyDalian 116024China Ningbo Institute of Dalian University of Technology Ningbo 315016China Shenzhen Shuli Tech Co. LtdShenzhen 518126China Department of Physics City University of Hong KongTat Chee AvenueKowloonHong Kong SARChina

Small-molecule drugs are essential for maintaining human health. The objective of this study is to identify a molecule that can inhibit the Factor Xa protein and be easily procured. An optimization-based de novo drug design framework, Drug CAMD, that integrates a deep learning model with a mixed-integer nonlinear programming model is used for designing drug candidates. Within this framework, a virtual chemical library is specifically tailored to inhibit Factor Xa. To further filter and narrow down the lead compounds from the designed compounds, comprehensive approaches involving molecular docking,binding pose metadynamics(BPMD), binding free energy calculations, and enzyme activity inhibition analysis are utilized. To maximize efficiency in terms of time and resources, molecules for in vitro activity testing are initially selected from commercially available portions of customized virtual chemical libraries. In vitro studies assessing inhibitor activities have confirmed that the compound EN300-331859shows potential Factor Xa inhibition, with an IC_(50)value of 34.57 μmol·L^(-1). Through in silico molecular docking and BPMD, the most plausible binding pose for the EN300-331859-Factor Xa complex are identified. The estimated binding free energy values correlate well with the results obtained from biological assays. Consequently, EN300-331859 is identified as a novel and effective sub-micromolar inhibitor of Factor Xa.

关键词： Chemical product design Mathematical programming method Deep learning Binding affinity Factor Xa inhibitor

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