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Computational design of heterogeneous catalysts and gas separation materials for advanced chemical processing

Huaiwei Shi, Teng Zhou

《化学科学与工程前沿（英文）》 2021年 第15卷 第1期   页码 49-59 doi: 10.1007/s11705-020-1959-0

摘要： Functional materials are widely used in chemical industry in order to reduce the process cost while simultaneously increase the product quality. Considering their significant effects, systematic methods for the optimal selection and design of materials are essential. The conventional synthesis-and-test method for materials development is inefficient and costly. Additionally, the performance of the resulting materials is usually limited by the designer’s expertise. During the past few decades, computational methods have been significantly developed and they now become a very important tool for the optimal design of functional materials for various chemical processes. This article selectively focuses on two important process functional materials, namely heterogeneous catalyst and gas separation agent. Theoretical methods and representative works for computational screening and design of these materials are reviewed.

关键词： heterogeneous catalyst     gas separation     solvent     porous adsorbent     material screening and design    

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Gas-solids separation model of a novel FCC riser terminator device: super short quick separator (SSQS

LU Chunxi, LI Ruxin, SHI Mingxian, LIU Xiancheng

《化学科学与工程前沿（英文）》 2008年 第2卷 第4期   页码 462-467 doi: 10.1007/s11705-008-0068-2

摘要： The gas flow field and the separation efficiency of a novel fluid catalytic cracking (FCC) riser terminal device, named as Super Short Quick Separator (SSQS), were studied. On the basis of above investigations, a section-lateral-mixing separation model was proposed, which included both the effect of inertia and structure of gas outlet on particles capture. After final modification, the results predicted with this model could be in good agreement with the cold experimental data. According to this model, the separation efficiency of SSQS is mainly influenced by the difference between the arc radius and the center pipe radius as well as the magnitude of particle tangential velocity.

关键词： catalytic cracking     separation efficiency     tangential velocity     agreement     magnitude    

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Atomistic simulations for adsorption and separation of flue gas in MFI zeolite and MFI/MCM-41 micro/mesoporous

Shengchi ZHUO, Yongmin HUANG, Jun HU, Honglai LIU

《化学科学与工程前沿（英文）》 2011年 第5卷 第2期   页码 264-273 doi: 10.1007/s11705-010-1007-6

摘要： Adsorption of pure CO and N and separation of CO /N mixture in MFI zeolite and MFI/MCM-41 micro/mesoporous composite have been studied by using atomistic simulations. Fully atomistic models of MFI and MFI/MCM-41 are constructed and characterized. A bimodal pore size distribution is observed in MFI/MCM-41 from simulated small- and broad-angle X-ray diffraction patterns. The density of MFI/MCM-41 is lower than MFI, while its free volume and specific surface area are greater than MFI due to the presence of mesopores. CO is preferentially adsorbed than N , and thus, the loading and isosteric heat of CO are greater than N in both MFI and MFI/MCM-41. CO isotherm in MFI/MCM-41 is similar to that in MFI at low pressures, but resembles that in MCM-41 at high pressures. N shows similar amount of loading in MFI, MCM-41 and MFI/MCM-41. The selectivity of CO over N in the three adsorbents decreases in the order of MFI>MFI/MCM-41>MCM-41. With increasing pressure, the selectivity increases in MFI and MFI/MCM-41, but decreases in MCM-41. The self-diffusivity of CO and N in MFI decreases as loading increases, while in MFI/MCM-41, it first increases and then drops.

关键词： adsorption     diffusion     CO2     flue gas     zeolite     micro/mesoporous composite    

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Fabrication of bimetallic Cu–Zn adsorbents with high dispersion by using confined space for gas adsorptiveseparation

《化学科学与工程前沿（英文）》   页码 1623-1631 doi: 10.1007/s11705-022-2202-y

摘要： The number of active components and their dispersion degree are two key factors affecting the performance of adsorbents. Here, we report a simple but efficient strategy for dispersing active components by using a confined space, which is formed by mesoporous silica walls and templates in the as-prepared SBA-15 (AS). Such a confined space does not exist in the conventional support, calcined SBA-15, which does not contain a template. The Cu and Zn precursors were introduced to the confined space in the AS and were converted to CuO and ZnO during calcination, during which the template was also removed. The results show that up to 5 mmol·g–1 of CuO and ZnO can be well dispersed; however, severe aggregation of both oxides takes place in the sample derived from the calcined SBA-15 with the same loading. Confined space in the AS and the strong interactions caused by the abundant hydroxyl groups are responsible for the dispersion of CuO and ZnO. The bimetallic materials were employed for the adsorptive separation of propene and propane. The samples prepared from the as-prepared SBA-15 showed superior performance to their counterparts from the calcined SBA-15 in terms of both adsorption capacity of propene and selectivity for propene/propane.

关键词： bimetallic adsorbents     confined space     mesoporous silica     propene/propane separation    

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Experimental investigation on oil-gas separator of air-conditioning systems

Dianbo XIN,Shuliang HUANG,Song YIN,Yuping DENG,Wenqiang ZHANG

《能源前沿（英文）》 2019年 第13卷 第2期   页码 411-416 doi: 10.1007/s11708-017-0447-9

摘要： The oil-return system plays an important role in the variable refrigerant flow (VRF) systems because it ensures the reliable operation of the VRF systems. The oil-gas separator is the most essential component of the oil-return system, and the separation efficiency of the separator directly influences the performance of the VRF systems. Therefore, in this paper, a test rig was built to measure the oil discharge ratio of the compressor and the separation efficiency of the oil-gas separator. A sound velocity transducer was used to measure the oil mass concentration instantaneously, because the sound velocity was changed with the mass ratio of oil to refrigerant. The separation efficiency of the separator could be obtained by comparing the mass fraction of oil to refrigerant before and after the separator was connected to the system.

关键词： variable refrigerant flow system     oil-gas separator     separation efficiency    

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Computational fluid dynamics applied to high temperature hydrogen separation membranes

Guozhao JI, Guoxiong WANG, Kamel HOOMAN, Suresh BHATIA, Jo?o C. DINIZ da COSTA

《化学科学与工程前沿（英文）》 2012年 第6卷 第1期   页码 3-12 doi: 10.1007/s11705-011-1161-5

摘要： This work reviews the development of computational fluid dynamics (CFD) modeling for hydrogen separation, with a focus on high temperature membranes to address industrial requirements in terms of membrane systems as contactors, or in membrane reactor arrangements. CFD modeling of membranes attracts interesting challenges as the membrane provides a discontinuity of flow, and therefore cannot be solved by the Navier-Stokes equations. To address this problem, the concept of source has been introduced to understand gas flows on both sides or domains (feed and permeate) of the membrane. This is an important solution, as the gas flow and concentrations in the permeate domain are intrinsically affected by the gas flow and concentrations in the feed domain and vice-versa. In turn, the source term will depend on the membrane used, as different membrane materials comply with different transport mechanisms, in addition to varying gas selectivity and fluxes. This work also addresses concentration polarization, a common effect in membrane systems, though its significance is dependent upon the performance of the membrane coupled with the operating conditions. Finally, CFD modeling is shifting from simplified single gas simulation to industrial gas mixtures, when the mathematical treatment becomes more complex.

关键词： membrane     gas separation     computational fluid dynamics     concentration polarization     hydrogen    

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Carbon dioxide sequestration in petrochemical industries with the aim of reduction in greenhouse gas

Maryam Takht Ravanchi, Saeed Sahebdelfar, Farnaz Tahriri Zangeneh

《化学科学与工程前沿（英文）》 2011年 第5卷 第2期   页码 173-178 doi: 10.1007/s11705-010-0562-1

摘要： The mitigation of greenhouse gas emissions to acceptable levels is arguably the greatest environmental challenge these days. Vast utilization of fossil fuels and forest destruction are main causes of CO increase in the atmosphere. Carbon dioxide sequestration that consists of separation, transportation and utilization or storage of CO , is one way for reduction of its emission, in which the most costly section is separation. Different methods can be used for carbon dioxide separation such as absorption, membrane separation, adsorption and cryogenic distillation. Economic, technical and environmental issues should be considered in selection of the technology for particular application. Carbon dioxide concentration, temperature, pressure and flow rate are influential operating parameters in the selection of the appropriate separation method. Nowadays, absorption is the worldwide industrial separation method. New researches are focused on developing new stable solvents and efficient column configuration with suitable internals to minimize pressure drop. Membrane separation and adsorption (PSA type) are other long-term alternatives that can increase separation efficiency and decrease separation cost. The level of energy consumption in various separation methods are in the order: chemical absorption>physical absorption>membrane separation. Because of high investment costs, current separation technologies are suitable for large concentrated sources. In the present paper, different processes for carbon dioxide separation are investigated and compared. Available technologies and commercial plants for CO sequestration are provided.

关键词： carbon dioxide     greenhouse effect     separation     membrane     absorption     adsorption    

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Integration of molecular dynamic simulation and free volume theory for modeling membrane VOC/gas separation

Bo Chen, Yan Dai, Xuehua Ruan, Yuan Xi, Gaohong He

《化学科学与工程前沿（英文）》 2018年 第12卷 第2期   页码 296-305 doi: 10.1007/s11705-018-1701-3

摘要： Gas membrane separation process is highly unpredictable due to interacting non-ideal factors, such as composition/pressure-dependent permeabilities and real gas behavior. Although molecular dynamic (MD) simulation can mimic those complex effects, it cannot precisely predict bulk properties due to scale limitations of calculation algorithm. This work proposes a method for modeling a membrane separation process for volatile organic compounds by combining the MD simulation with the free volume theory. This method can avoid the scale-up problems of the MD method and accurately simulate the performance of membranes. Small scale MD simulation and pure gas permeation data are employed to correlate pressure-irrelevant parameters for the free volume theory; by this approach, the microscopic effects can be directly linked to bulk properties (non-ideal permeability), instead of being fitted by a statistical approach. A lab-scale hollow fiber membrane module was prepared for the model validation and evaluation. The comparison of model predictions with experimental results shows that the deviations of product purity are reduced from 10% to less than 1%, and the deviations of the permeate and residue flow rates are significantly reduced from 40% to 4%, indicating the reliability of the model. The proposed method provides an efficient tool for process engineering to simulate the membrane recovery process.

关键词： membrane vapor separation     membrane process modeling     process engineering     free volume theory     volatile organic compound    

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用于气体分离的含多孔材料的混合基质膜——从金属有机框架到离散分子笼 Review

杨子琪, 吴中杰, 白胜博, 应允攀, 杨昊, 赵丹

《工程（英文）》 2023年 第23卷 第4期   页码 40-55 doi: 10.1016/j.eng.2022.07.022

摘要：

混合基质膜（MMMs）将多孔材料与聚合物基质结合，因二者的互补性和协同作用，MMMs在气体分离研究领域得到了广泛关注。多孔材料的可调节性和多样性赋予了MMMs可扩展的功能和优异的分离性能。为了充分发挥MMMs的潜力，研究人员专注于多孔填料与聚合物基质的合理匹配，以提高MMMs的
界面相容性。在本文中，我们重点介绍了利用不同策略，将金属有机框架（MOFs）或金属有机笼（MOCs）与聚合物基质相结合，以制备MMMs的最新进展，并且进一步讨论了MMMs未来发展所面临的机遇和挑战，这将通过合理的材料设计和选择促进MMMs的发展。

关键词： 气体分离     金属-有机框架     金属-有机笼     混合基质膜     界面相容性    

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Pilot plants of membrane technology in industry: Challenges and key learnings

Colin A. Scholes

《化学科学与工程前沿（英文）》 2020年 第14卷 第3期   页码 305-316 doi: 10.1007/s11705-019-1860-x

摘要： Membrane technology holds great potential in gas separation applications, especially carbon dioxide capture from industrial processes. To achieve this potential, the outputs from global research endeavours into membrane technologies must be trialled in industrial processes, which requires membrane-based pilot plants. These pilot plants are critical to the commercialization of membrane technology, be it as gas separation membranes or membrane gas-solvent contactors, as failure at the pilot plant level may delay the development of the technology for decades. Here, the author reports on his experience of operating membrane-based pilot plants for gas separation and contactor configurations as part of three industrial carbon capture initiatives: the Mulgrave project, H3 project and Vales Point project. Specifically, the challenges of developing and operating membrane pilot plants are presented, as well as the key learnings on how to successfully manage membrane pilot plants to achieve desired performance outcomes. The purpose is to assist membrane technologists in the carbon capture field to achieve successful outcomes for their technology innovations.

关键词： membrane gas separation     membrane contactors     carbon capture     pilot plants     key learnings    

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Phase separation in cGAS-STING signaling

《医学前沿（英文）》   页码 855-866 doi: 10.1007/s11684-023-1026-6

摘要： Biomolecular condensates formed by phase separation are widespread and play critical roles in many physiological and pathological processes. cGAS-STING signaling functions to detect aberrant DNA signals to initiate anti-infection defense and antitumor immunity. At the same time, cGAS-STING signaling must be carefully regulated to maintain immune homeostasis. Interestingly, exciting recent studies have reported that biomolecular phase separation exists and plays important roles in different steps of cGAS-STING signaling, including cGAS condensates, STING condensates, and IRF3 condensates. In addition, several intracellular and extracellular factors have been proposed to modulate the condensates in cGAS-STING signaling. These studies reveal novel activation and regulation mechanisms of cGAS-STING signaling and provide new opportunities for drug discovery. Here, we summarize recent advances in the phase separation of cGAS-STING signaling and the development of potential drugs targeting these innate immune condensates.

关键词： biomolecular condensates     phase separation     cGAS-STING pathway     cGAS     STING     cGAMP     interferon    

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Greenhouse gas emissions from different pig manure management techniques: a critical analysis

Conor Dennehy, Peadar G. Lawlor, Yan Jiang, Gillian E. Gardiner, Sihuang Xie, Long D Nghiem, Xinmin Zhan

《环境科学与工程前沿（英文）》 2017年 第11卷 第3期 doi: 10.1007/s11783-017-0942-6

摘要： Manure management is the primary source of greenhouse gas (GHG) emissions from pig farming, which in turn accounts for 18% of the total global GHG emissions from the livestock industry. In this review, GHG emissions (N O and CH emissions in particular) from individual pig manure (PGM) management practices (European practises in particular) are systematically analyzed and discussed. These manure management practices include manure storage, land application, solid/liquid separation, anaerobic digestion, composting and aerobic wastewater treatment. The potential reduction in net GHG emissions by changing and optimising these techniques is assessed. This review also identifies key research gaps in the literature including the effect of straw covering of liquid PGM storages, the effect of solid/liquid separation, and the effect of dry anaerobic digestion on net GHG emissions from PGM management. In addition to identifying these research gaps, several recommendations including the need to standardize units used to report GHG emissions, to account for indirect N O emissions, and to include a broader research scope by conducting detailed life cycle assessment are also discussed. Overall, anaerobic digestion and compositing to liquid and solid fractions are best PGM management practices with respect to their high GHG mitigation potential.

关键词： CH4     N2O     Storage     Anaerobic digestion     Composting     Separation    

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Selective capture and separation of xenon and krypton using metal organic frameworks: a review

《化学科学与工程前沿（英文）》 2023年 第17卷 第12期   页码 1895-1912 doi: 10.1007/s11705-023-2355-3

摘要： Xenon and krypton are widespread useful noble gases in commercial lighting, lasers, electronics, and medical industry. At the same time, radioactive noble gases may proliferate from used nuclear fuel and diffuse in open atmospheres. Metal organic frameworks as hotspot porous materials for gases uptake and separation are considered to be potential solutions. In this review, we comprehensively summarized recent researches on metal organic frameworks for selective capture and separation of xenon and krypton. Particularly, we followed the aspects of different optimal design strategies, including optimal pore/cage size and geometry, open metal sites, ions (anions and cations), and polar functional groups for enhancing the xenon adsorption and separation performances. Meanwhile, a comparison of each strategy and the mechanisms of xenon/krypton separation were pointed out. The separation of krypton from gases mixtures by dual-bed systems was further discussed. Finally, some existing challenges and opportunities for possible real applications were proclaimed.

关键词： metal organic frameworks     xenon     krypton     selective separation     used nuclear fuel    

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标题 作者 时间 类型 操作

Computational design of heterogeneous catalysts and gas separation materials for advanced chemical processing

Huaiwei Shi, Teng Zhou

期刊论文

Gas-solids separation model of a novel FCC riser terminator device: super short quick separator (SSQS

LU Chunxi, LI Ruxin, SHI Mingxian, LIU Xiancheng

期刊论文

Atomistic simulations for adsorption and separation of flue gas in MFI zeolite and MFI/MCM-41 micro/mesoporous

Shengchi ZHUO, Yongmin HUANG, Jun HU, Honglai LIU

期刊论文

Fabrication of bimetallic Cu–Zn adsorbents with high dispersion by using confined space for gas adsorptiveseparation

期刊论文

Experimental investigation on oil-gas separator of air-conditioning systems

Dianbo XIN,Shuliang HUANG,Song YIN,Yuping DENG,Wenqiang ZHANG

期刊论文

Computational fluid dynamics applied to high temperature hydrogen separation membranes

Guozhao JI, Guoxiong WANG, Kamel HOOMAN, Suresh BHATIA, Jo?o C. DINIZ da COSTA

期刊论文

Carbon dioxide sequestration in petrochemical industries with the aim of reduction in greenhouse gas

Maryam Takht Ravanchi, Saeed Sahebdelfar, Farnaz Tahriri Zangeneh

期刊论文

Integration of molecular dynamic simulation and free volume theory for modeling membrane VOC/gas separation

Bo Chen, Yan Dai, Xuehua Ruan, Yuan Xi, Gaohong He

期刊论文

用于气体分离的含多孔材料的混合基质膜——从金属有机框架到离散分子笼

杨子琪, 吴中杰, 白胜博, 应允攀, 杨昊, 赵丹

期刊论文

Pilot plants of membrane technology in industry: Challenges and key learnings

Colin A. Scholes

期刊论文

赵跃民：气固流态化干法分选 （2022年8月14日）

2022年09月05日

会议视频

张香平：基于离子液体的汽化离和转化过程（2019年5月25日）

2021年04月22日

会议视频

Phase separation in cGAS-STING signaling

期刊论文

Greenhouse gas emissions from different pig manure management techniques: a critical analysis

Conor Dennehy, Peadar G. Lawlor, Yan Jiang, Gillian E. Gardiner, Sihuang Xie, Long D Nghiem, Xinmin Zhan

期刊论文

Selective capture and separation of xenon and krypton using metal organic frameworks: a review

期刊论文