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 simulation...

Ngày tải lên: 09/09/2015, 18:52

... 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 o...

Ngày tải lên: 09/09/2015, 18:52

... 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 dyn...

Ngày tải lên: 14/09/2015, 08:49

... 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

Ngày tải lên: 20/06/2014, 21:20

... 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...

Ngày tải lên: 02/07/2014, 12:59

... 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...

Ngày tải lên: 02/07/2014, 13:40

... 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 Confer...

Ngày tải lên: 05/09/2013, 16:10

... 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) tech...

Ngày tải lên: 18/02/2014, 01:20

... 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...

Ngày tải lên: 16/03/2014, 01:20

... 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 fro...

Ngày tải lên: 17/03/2014, 01:20

... 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...

Ngày tải lên: 31/03/2014, 20:20

... 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 off...

Ngày tải lên: 10/05/2014, 21:59

... 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 (EACM...

Ngày tải lên: 18/06/2014, 22:20

... 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 (EACM...

Ngày tải lên: 20/06/2014, 04:20

... 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 ri...

Ngày tải lên: 20/06/2014, 07:20