Molecular simulations for CO2 capture in metal organic frameworks

... MOLECULAR SIMULATIONS FOR CO2 CAPTURE IN METAL- ORGANIC FRAMEWORKS CHEN YIFEI (B.Eng., Hebei University of Technology, M Eng., Tianjin University, Tianjin, China) A THESIS SUBMITTED FOR THE ... ever-increasing computational power, molecular simulations have become increasingly important in materials science In particular, microscopic insights gained from simulations are indispensable in ... be interesting for pre- and post-combustion CO2 capture In addition, water has a negligible effect on the separation of these two CO2- containing mixtures Fourthly, CO2 adsorption is simulated in...

Molecular simulations of biofuel and water purification in metal organic frameworks

... increases with decreasing cavity size and also with increasing the number of carbon atoms in organic linker.140 Jiang and Sandler studied the separation of linear and branched alkanes in IRMOF-1 ... hydrolysis reaction and water stability in MOFs Among MOF-5, IRMOF-10 and MOF-74, they found MOF-74 has a superior resistance to water than other MOFs.149 The presence of water in MOFs influences not ... heats of water adsorption in Li-, Na- and Csexchanged rho-ZMOF as a function of loading 47 Figure 2.8 Locations of water in the single 8-membered ring in Li-, Na- and Cs-exchanged rho-ZMOF at...

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Computational study of adsorption and diffusion in metal organic frameworks

... linkers in various MOFs (IRMOF-1, IRMOF-3, IRMOF-1-4NH2, IRMOF-6, IRMOF-8, IRMOF-12, IRMOF-14, IRMOF-18 and IRMOF-993) and found that the larger linkers bind more H2 molecules and addition of ... predicted in catenated and non-catenated MOFs  To study the adsorption and diffusion of a model drug (ibuprofen) in mesoporous MIL-101 and UMCM-1 The energetics and dynamics of ibuprofen in the MOFs ... (left) and volumetric (right) isotherms of CO2 116 adsorption in IRMOF1, Mg-IRMOF1, Be-IRMOF1, IRMOF1 (NH2)4, IRMOF10, IRMOF13, IRMOF14, UMCM-1, F-MOF1 and COF102 Figure 5.9 Gravimetric (left) and...

Ứng dụng của Metal-Organic Frameworks ppt

... nghiên cứu tiến hành phòng thí nghiệm chứng tỏ khả tách lưu trữ khí MOF (N2, Ar, CO2, CH4, and H2) [1–9] Cấu trúc MOF-5 ...

Design, synthesis and applications of Metal Organic Frameworks

... Assembly of metal organic frameworks (MOFs) by the copolymerization of metal ions with organic linkers to give (a) flexible metal bipyridine structures with expanded diamond topology and (b) rigid metal carboxylate ... MOFs—namely synthesis of new ligands to expand the library of molecular building blocks for constructing MOFs as well as synthesis of MOFs from those ligands, investigation of several MOF systems ... Assembly of metal organic frameworks (MOFs) by the copolymerization of metal ions with organic linkers to give (a) flexible metal bipyridine structures with expanded diamond topology and (b) rigid metal carboxylate...

Nanoscale metal-organic frameworks synthesis and application of bimodal micromeso-structure and nanocrystals with controlled size and shape

... preparing bimodal micro- and meso-porous MOF nanocrystals, uniform nanosized MOFs with controlled- shape and size and subsequently, the extensive application of the prepared nanosized MOFs The first objective ... preparation of mesoporous MOF nanocrystals and uniform nanoscale MOFs with desired shape and size 1.2 Objectives of the thesis The aim of this thesis is to develop synthetic methods for preparing bimodal ... developed to achieve bimodal micro/mesoporous MOF nanocrystals as well as nanosized MOFs with controlled size and shape In addition, using the synthesized MOF nanocrystals as templates, a new hollow...

Numerical simulation and optimization of CO2 sequestration in saline aquifers for enhanced storage capacity and secured sequestration

... Algorithms in Search, Optimization & Machine Learning AddisonWesley, Boston, 1989 Zhang Z., Agarwal R.K Numerical Simulation and Optimization of CO2 Sequestration in Saline Aquifers for Vertical and ... [4] Zhang Z., Agarwal R.K Numerical Simulation and Optimization of CO2 Sequestration in Saline Aquifers in: Proceedings of 10th Annual Conference on Carbon Capture and Sequestration, Pittsburgh, ... conducting several benchmark studies [3, 4] In this paper, we consider the optimization of two engineering techniques to increase the sequestration efficiency and safety of GCS in saline aquifers In...

Tài liệu BEST PRACTICES for: Monitoring, Verifi cation, and Accounting of CO2 Stored in Deep Geologic Formations doc

... Introduction Monitoring, Verification, and Accounting of CO2 Stored in Deep Geologic Formations 1.0 Introduction Atmospheric levels of CO2 have risen significantly from preindustrial levels of 280 parts ... developers, and national and state policymakers to increase awareness of existing and developing monitoring, verification, and accounting (MVA) techniques Carbon dioxide (CO2) sinks are a natural part of ... thereof i Monitoring, Verification, and Accounting of CO2 Stored in Deep Geologic Formations DOE/NETL-311/081508 January 2009 National Energy Technology Laboratory www.netl.doe.gov ii Table of...

Báo cáo khoa học: Molecular basis of the unusual catalytic preference for GDP/GTP in Entamoeba histolytica 3-phosphoglycerate kinase doc

... that the amino group at carbon of the guanine ring may interact with the side chain of Glu309, whereas the carbonyl group at position of the guanine ring may interact with the hydroxyl group of the ... structures of the EhPGK obtained using the modeller program (Fig S1), it was found that the only difference in the amino acids that bind the purine ring was the presence of Val instead of Leu at ... due to the almost 60% identity in their sequences, 95% of their main ˚ chain atoms being expected within 1.5 A, according to Baker & Sali [28] The residues that bind the adenine ring of ADP...

Báo cáo khoa học: "Setting Up User Action Probabilities in User Simulations for Dialog System Development" pot

... to learn user action probabilities in user simulations Since the human user corpus often does not include all possible actions that users may take during interactions with the dialog system, different ... the human user takes an action in the dialogs in the testing data, the user simulations are used to predict an action based on related dialog information from the human user dialog For a KC Model, ... user simulations for different dialog system development tasks given limited resources Setting up user action probabilities in user simulation is a non-trivial task, especially when no training...

Báo cáo khoa học: "User Simulations for context-sensitive speech recognition in Spoken Dialogue Systems" potx

... scoring ﬁrst in the Information Gain rank, validating our central hypothesis The testing of the classiﬁer using each of the above feature sets was performed on the remaining 25% of the Town-Info ... The approach is novel in combining User Simulations, machine learning, and n-best processing for spoken dialogue systems We employed a User Simulation model, trained on real dialogue data, to predict ... simulation for spoken dialogue systems: Learning and evaluation In Proceedings of Interspeech/ICSLP, pages 1065–1068 R Jonson 2006 Dialogue Context-Based Re-ranking of ASR Hypotheses In Proceedings...

metal-organic framworks irmof-8, zif-9, mof-199 and irmof-3 as catalysts for friedel-crafts acylation, knoevenagel, azamichel and pall-knorr reactions

... reaction and Paal-Knorr reaction, by IRMOF-8, ZIF-9, MOF-199, IRMOF-3, respectively CHAPTER EXPERIMENTAL 2.1 Synthesis of MOF catalysts Four types of MOFs- IRMOF-8, ZIF-9, MOF-199, and IRMOF-3 ... reaction For the development of greener processes, moisture-insensitive and easy handling solid acid catalysts are desired Furthermore, the use of solid acid catalysts offers easy catalyst recovery and ... easy catalyst recovery and recycling The IRMOF-8 catalyst was therefore investigated for recoverability and reusability in the Friedel-Crafts acylation reaction over five successive runs It was...

Báo cáo sinh học: " Molecular biodiversity of cassava begomoviruses in Tanzania: evolution of cassava geminiviruses in Africa and evidence for East Africa being a center of diversity of cassava geminiviruses" pptx

... TACATCGGCCTTTGAGTCGC ATGG CTTATTAACGCCTATATAAAC ACC KSGGGTCGACGTCATCAATGA CGTTRTAC AARGAATTCATKGGGGCCCA RARRGACTGGC GTGACGAAGATTGCATTCT AATAGTATTGTCATAGAAG TAAGAAGATGGTGGGAATCC CGATCAGTATTGTTCTGGAAC TGGTGGGAATCCCACCTT ... (EACMV), East African cassava mosaic Cameroon virus (EACMCV), East African cassava mosaic Malawi virus (EACMMV), East African cassava mosaic Zanzibar virus (EACMZV) and South African cassava ... TCGTCTAGAACAATACTGATC GGTCTCC CGGTCTAGAAGGTGATAGCC GAACCGGGA ACGTCTAGAACAATACTGATC GGTCTC GTGCTCTAGAAGGTGATAGC CGAACCGGGA GCGCGGAATCACTTGTGAAG CAGTCGT GCCGGGATTCGGTGAGTGGT TTACATCAC TACATCGGCCTTTGAGTCGC...

báo cáo hóa học:" Molecular biodiversity of cassava begomoviruses in Tanzania: evolution of cassava geminiviruses in Africa and evidence for East Africa being a center of diversity of cassava geminiviruses" pot

báo cáo hóa học:" Risk factor analysis for early femoral failure in metal-on-metal hip resurfacing arthroplasty: the effect of bone density and body mass index" potx

... Risk factor analysis for early femoral failure in metal-onmetal hip resurfacing arthroplasty: the effect of bone density and body mass index Thomas P Gross, Fei Liu§ Midlands Orthopaedics, ... that a body mass index ≥35kg/m2 increases the complexity of exposing the hip and accurately placing the 13 component, therefore increasing the risk in femoral notching [3, 14] Our study indicated ... causative factors for early femoral failure after hip resurfacing Greater body mass index could be the other underlying cause that increases the risk of this complication We recommend obtaining a...

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