@article{neil, title={ Polymers of Intrinsic Microporosity}, journal = {J ISRN Materials Science}, year = {2012}, author = { McKeown, Neil B.}, volume={ 513986}, pages ={ 16}, } @Article{mof, author ="Li, Jian-Rong and Kuppler, Ryan J. and Zhou, Hong-Cai", title ="Selective gas adsorption and separation in metal-organic frameworks", journal ="Chem. Soc. Rev.", year ="2009", volume ="38", issue ="5", pages ="1477-1504", publisher ="The Royal Society of Chemistry", doi ="10.1039/B802426J", url ="http://dx.doi.org/10.1039/B802426J", abstract ="Adsorptive separation is very important in industry. Generally{,} the process uses porous solid materials such as zeolites{,} activated carbons{,} or silica gels as adsorbents. With an ever increasing need for a more efficient{,} energy-saving{,} and environmentally benign procedure for gas separation{,} adsorbents with tailored structures and tunable surface properties must be found. Metal-organic frameworks (MOFs){,} constructed by metal-containing nodes connected by organic bridges{,} are such a new type of porous materials. They are promising candidates as adsorbents for gas separations due to their large surface areas{,} adjustable pore sizes and controllable properties{,} as well as acceptable thermal stability. This critical review starts with a brief introduction to gas separation and purification based on selective adsorption{,} followed by a review of gas selective adsorption in rigid and flexible MOFs. Based on possible mechanisms{,} selective adsorptions observed in MOFs are classified{,} and primary relationships between adsorption properties and framework features are analyzed. As a specific example of tailor-made MOFs{,} mesh-adjustable molecular sieves are emphasized and the underlying working mechanism elucidated. In addition to the experimental aspect{,} theoretical investigations from adsorption equilibrium to diffusion dynamics via molecular simulations are also briefly reviewed. Furthermore{,} gas separations in MOFs{,} including the molecular sieving effect{,} kinetic separation{,} the quantum sieving effect for H2/D2 separation{,} and MOF-based membranes are also summarized (227 references)."}, } @Article{cof, author ="Feng, Xiao and Ding, Xuesong and Jiang, Donglin", title ="Covalent organic frameworks", journal ="Chem. Soc. Rev.", year ="2012", volume ="41", issue ="18", pages ="6010-6022", publisher ="The Royal Society of Chemistry", doi ="10.1039/C2CS35157A", url ="http://dx.doi.org/10.1039/C2CS35157A", abstract ="Covalent organic frameworks (COFs) are a class of crystalline porous polymers that allow the atomically precise integration of organic units to create predesigned skeletons and nanopores. They have recently emerged as a new molecular platform for designing promising organic materials for gas storage{,} catalysis{,} and optoelectronic applications. The reversibility of dynamic covalent reactions{,} diversity of building blocks{,} and geometry retention are three key factors involved in the reticular design and synthesis of COFs. This tutorial review describes the basic design concepts{,} the recent synthetic advancements and structural studies{,} and the frontiers of functional exploration."} @article {carbon, author = {Lee, J. and Kim, J. and Hyeon, T.}, title = {Recent Progress in the Synthesis of Porous Carbon Materials}, journal = {Advanced Materials}, volume = {18}, number = {16}, publisher = {WILEY-VCH Verlag}, issn = {1521-4095}, url = {http://dx.doi.org/10.1002/adma.200501576}, doi = {10.1002/adma.200501576}, pages = {2073--2094}, keywords = {Carbon, Colloidal crystals, Macroporous materials, Mesoporous materials, Microporous materials, Porous materials, Silica, Template-assisted synthesis, Zeolites}, year = {2006}, } @article{HCP, title = "Porous structure of hypercrosslinked polystyrene: State-of-the-art mini-review ", journal = "Reactive and Functional Polymers ", volume = "66", number = "7", pages = "768 - 779", year = "2006", note = "", issn = "1381-5148", doi = "http://dx.doi.org/10.1016/j.reactfunctpolym.2005.11.004", url = "http://www.sciencedirect.com/science/article/pii/S1381514805002853", author = "M.P. Tsyurupa and V.A. Davankov", keywords = "Hypercrosslinked polystyrene", keywords = "Porosity", keywords = "Surface area", keywords = "Pore volume", keywords = "Pore size", keywords = "Pore size distribution " } @article{con, author = {Jiang, Jia-Xing and Su, Fabing and Trewin, Abbie and Wood, Colin D. and Niu, Hongjun and Jones, James T. A. and Khimyak, Yaroslav Z. and Cooper, Andrew I.}, title = {Synthetic Control of the Pore Dimension and Surface Area in Conjugated Microporous Polymer and Copolymer Networks}, journal = {Journal of the American Chemical Society}, volume = {130}, number = {24}, pages = {7710-7720}, year = {2008}, doi = {10.1021/ja8010176}, URL = {http://pubs.acs.org/doi/abs/10.1021/ja8010176}, eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja8010176} } @Article{con2, author ="Vilela, Filipe and Zhang, Kai and Antonietti, Markus", title ="Conjugated porous polymers for energy applications", journal ="Energy Environ. Sci.", year ="2012", volume ="5", issue ="7", pages ="7819-7832", publisher ="The Royal Society of Chemistry", doi ="10.1039/C2EE22002D", url ="http://dx.doi.org/10.1039/C2EE22002D", abstract ="Efforts and challenges when synthesizing{,} characterizing and testing conjugated porous polymers (CPPs) in fields related to energy storage{,} conversion and production are reviewed from the author{'}s perspective. The current state-of-the-art of such materials from synthesis and morphological control to applications that encompass gas and energy storage{,} catalysis and hydrogen production is reviewed. Contrary to classical [small pi]-conjugated polymers{,} special emphasis is given to the morphological aspects of CPPs and the control of surface area{,} porosity and pore volume and the implications of those properties in the aforementioned applications."} @article{ntw, title = "Nanoporous organic polymer networks ", journal = "Progress in Polymer Science ", volume = "37", number = "4", pages = "530 - 563", year = "2012", note = "Topical Issue on Polymer Physics ", issn = "0079-6700", doi = "http://dx.doi.org/10.1016/j.progpolymsci.2011.09.002", url = "http://www.sciencedirect.com/science/article/pii/S0079670011001080", author = "Robert Dawson and Andrew I. Cooper and Dave J. Adams", keywords = "Microporous", keywords = "Conjugated microporous polymer", keywords = "Polymers of intrinsic microporosity", keywords = "Hypercrosslinked polymers", keywords = "Hydrogen storage", keywords = "Carbon dioxide capture " } @article{ntw2, author = {McKeown, Neil B. and Budd, Peter M.}, title = {Exploitation of Intrinsic Microporosity in Polymer-Based Materials}, journal = {Macromolecules}, volume = {43}, number = {12}, pages = {5163-5176}, year = {2010}, doi = {10.1021/ma1006396}, URL = {http://pubs.acs.org/doi/abs/10.1021/ma1006396}, eprint = {http://pubs.acs.org/doi/pdf/10.1021/ma1006396} } @article{epoxy, author = {B. Arab and A. Shokuhfar}, journal = { J. Nano- Electron. Phys.}, volume = { 5 }, year ={2013}, } @article{con3, author = {DuBay, Kateri H. and Hall, Michelle Lynn and Hughes, Thomas F. and Wu, Chuanjie and Reichman, David R. and Friesner, Richard A.}, title = {Accurate Force Field Development for Modeling Conjugated Polymers}, journal = {Journal of Chemical Theory and Computation}, volume = {8}, number = {11}, pages = {4556-4569}, year = {2012}, doi = {10.1021/ct300175w}, URL = {http://pubs.acs.org/doi/abs/10.1021/ct300175w}, eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct300175w}, } @article{nasa, title = "Nonlinear multiscale modeling of polymer materials ", journal = "International Journal of Solids and Structures ", volume = "44", number = "3–4", pages = "1161 - 1179", year = "2007", note = "", issn = "0020-7683", doi = "http://dx.doi.org/10.1016/j.ijsolstr.2006.06.011", url = "http://www.sciencedirect.com/science/article/pii/S0020768306002198", author = "P.K. Valavala and T.C. Clancy and G.M. Odegard and T.S. Gates", keywords = "Multiscale modeling", keywords = "Molecular dynamics", keywords = "Computational chemistry", keywords = "Nanotechnology", keywords = "Polymers " } @article {chong, author = {J. H. Chong and S. J. Ardakani and K. J. Smith and M. J. MacLachlan}, journal = {Chem. Eur. J.}, volume = {15}, pages = {11824--11828}, year = {2009} } @article{abbot, author = {Abbott, L. J. and McDermott, A. G. and Del Regno, A. and Taylor, R. G. D. and Bezzu, C. G. and Msayib, K. J. and McKeown, N. B. and Siperstein, F. R. and Runt, J. and Colina, C. M.}, journal = {J. Phys. Chem. B}, volume = {117}, pages = {355-364}, year = {2013}, } @article{adr, journal = "Microporous Mesoporous Mater. ", volume = "176", pages = "55 - 63", year = "2013", author = " Del Regno, A. and Taylor,R. G. D. and McKeown,N. B. and Siperstein,F. R. ", } @Article{abb_omim, author ="Abbott, Lauren J. and McKeown, Neil B. and Colina, Coray M.", title ="Design principles for microporous organic solids from predictive computational screening", journal ="J. Mater. Chem. A", year ="2013", volume ="1", issue ="38", pages ="11950-11960", } @article{macro, author = {McKeown, Neil B. and Budd, Peter M.}, journal = {Macromolecules}, volume = {43}, number = {12}, pages = {5163-5176}, year = {2010}, } @article{abbot2, author = {Abbott, L. J. and Colina, C. M.}, journal = {Macromolecules}, volume = {44}, pages = {4511-4519}, year = {2011}, } @article{abb1, year={2013}, issn={1432-881X}, journal={Theoretical Chemistry Accounts}, volume={132}, number={3}, doi={10.1007/s00214-013-1334-z}, title={Polymatic: a generalized simulated polymerization algorithm for amorphous polymers}, url={http://dx.doi.org/10.1007/s00214-013-1334-z}, publisher={Springer-Verlag}, keywords={Molecular simulations; Glassy polymers; Simulated polymerization; Equilibration}, author={Abbott, LaurenJ. and Hart, KyleE. and Colina, CorayM.}, pages={1-19}, } @article{kyle, author = {Hart, Kyle E. and Abbott, Lauren J. and Colina, Coray M.}, title = {Analysis of force fields and BET theory for polymers of intrinsic microporosity}, journal = {Molecular Simulation}, volume = {39}, number = {5}, pages = {397-404}, year = {2013}, doi = {10.1080/08927022.2012.733945}, URL = {http://www.tandfonline.com/doi/abs/10.1080/08927022.2012.733945}, eprint = {http://www.tandfonline.com/doi/pdf/10.1080/08927022.2012.733945}, } @article{larsen, author = {Larsen, G. S. and Lin, P. and Hart, K. E. and Colina, C. M.}, journal = {Macromolecules}, volume = {44}, pages = {6944-6951}, year = {2011}, } @article{kyle2, author = {Hart, Kyle E. and Abbott, Lauren J. and McKeown, Neil B. and Colina, Coray M.}, title = {Toward Effective CO2/CH4 Separations by Sulfur-Containing PIMs via Predictive Molecular Simulations}, journal = {Macromolecules}, volume = {46}, number = {13}, pages = {5371-5380}, year = {2013}, doi = {10.1021/ma400334b}, URL = {http://pubs.acs.org/doi/abs/10.1021/ma400334b}, eprint = {http://pubs.acs.org/doi/pdf/10.1021/ma400334b}, } @Article{swelling, author ="Hart, Kyle E. and , Jefferey Springmeier and McKeown, Neil B and Colina, Coray", title ="Simulated swelling during low-temperature N2 adsorption in polymers of intrinsic microporosity", journal ="Phys. Chem. Chem. Phys.", year ="2013", pages ="-", publisher ="The Royal Society of Chemistry", doi ="10.1039/C3CP53402B", url ="http://dx.doi.org/10.1039/C3CP53402B", abstract ="Polymers of intrinsic microporosity (PIMs) are a promising alternative in gas separation applications; however{,} their industrial applicability is greatly reduced by their susceptibility toward sorption-induced plasticization. In this study{,} the effects of swelling during nitrogen adsorption isotherms at 77 K for five PIMs (PIM-1{,} PIM-1c{,} PIM-SBF{,} PIM-SBF-Me{,} and sPIM-1) were examined through predictive molecular simulations. The structural changes and adsorptive implications of swelling each PIM from 0 to 15% were analyzed by generating swollen {"}snapshots{"} of the PIM during the swelling process by means of an effective swelling procedure. The size of the free volume elements increased with the simulated swelling percentage{,} while the closely packed polymer chains remained associated. By comparing the simulated swollen and available experimental isotherms{,} this investigation shows that the amount of swelling observed during low-temperature nitrogen adsorption is strongly correlated with the interaction strength of the polymer matrix. Therefore{,} this study provides further support that PIMs should be designed with functionalities to increase the associative interactions of adjacent polymer chains while simultaneously prohibiting efficient packing to construct a gas separation membrane with limited low-temperature N2 swelling and high free volumes."} @article{fang, author = {Fang, Weijie and Zhang, Liling and Jiang, Jianwen}, title = {Polymers of intrinsic microporosity for gas permeation: a molecular simulation study}, journal = {Molecular Simulation}, volume = {36}, number = {12}, pages = {992-1003}, year = {2010}, doi = {10.1080/08927022.2010.498828}, URL = {http://www.tandfonline.com/doi/abs/10.1080/08927022.2010.498828}, eprint = {http://www.tandfonline.com/doi/pdf/10.1080/08927022.2010.498828}, } @article{harms, author = {Harms, S. and Rätzke, K. and Faupel, F. and Chaukura, N. and Budd, P. M. and Egger, W. and Ravelli, L.}, title = {Aging and Free Volume in a Polymer of Intrinsic Microporosity (PIM-1)}, journal = {The Journal of Adhesion}, volume = {88}, number = {7}, pages = {608-619}, year = {2012}, doi = {10.1080/00218464.2012.682902}, URL = {http://www.tandfonline.com/doi/abs/10.1080/00218464.2012.682902}, eprint = {http://www.tandfonline.com/doi/pdf/10.1080/00218464.2012.682902}, } @article{hcp_m, author = {Wood, Colin D. and Tan, Bien and Trewin, Abbie and Niu, Hongjun and Bradshaw, Darren and Rosseinsky, Matthew J. and Khimyak, Yaroslav Z. and Campbell, Neil L. and Kirk, Ralph and Stöckel, Ev and Cooper, Andrew I.}, title = {Hydrogen Storage in Microporous Hypercrosslinked Organic Polymer Networks}, journal = {Chemistry of Materials}, volume = {19}, number = {8}, pages = {2034-2048}, year = {2007}, doi = {10.1021/cm070356a}, URL = {http://pubs.acs.org/doi/abs/10.1021/cm070356a}, eprint = {http://pubs.acs.org/doi/pdf/10.1021/cm070356a}, } @article{pims, title = "Atomistic packing model and free volume distribution of a polymer with intrinsic microporosity (PIM-1) ", journal = "Journal of Membrane Science ", volume = "318", number = "1–2", pages = "84 - 99", year = "2008", note = "", issn = "0376-7388", doi = "http://dx.doi.org/10.1016/j.memsci.2008.02.038", url = "http://www.sciencedirect.com/science/article/pii/S0376738808001154", author = "Matthias Heuchel and Detlev Fritsch and Peter M. Budd and Neil B. McKeown and Dieter Hofmann", keywords = "Gas separation", keywords = "Selectivity", keywords = "Permeability", keywords = "Polymer membranes", keywords = "Free volume", keywords = "Modeling " } @article{pim1, year={2011}, issn={0929-5607}, journal={Adsorption}, volume={17}, number={1}, doi={10.1007/s10450-010-9281-7}, title={Methane adsorption in PIM-1}, url={http://dx.doi.org/10.1007/s10450-010-9281-7}, publisher={Springer US}, keywords={Polymers of intrinsic microporosity; PIMs; Simulation; Adsorption; GCMC; MD}, author={Larsen, GregoryS. and Lin, Ping and Siperstein, FlorR. and Colina, CorayM.}, pages={21-26}, language={English}, } @article{gromacs, author = {Hess, B. and Kutzner, C. and van der Spoel, D. and Lindahl, E.}, journal = {J. Chem. Theory Comput.}, volume = {4}, pages = {435-447}, year = {2008}, } @article{qeq, author = {Rappe, A. K. and Goddard, W. A.}, journal = {J. Phys. Chem.}, volume = {95}, pages = {3358-3363}, year = {1991}, } @article{opls, author = {Jorgensen, W. L. and Maxwell, D. S. and Tirado-Rives, J.}, journal = {J. Am. Chem. Soc.}, volume = {118}, pages = {11225-11236}, year = {1996}, } @article{uff, author = {Rappe, A. K. and Casewit, C. J. and Colwell, K. S. and Goddard, W. A. and Skiff, W. M.}, journal = {J. Am. Chem. Soc.}, volume = {114}, pages = {10024 - 10035}, year = {1992}, } @article{dre, author = {Mayo, S. L. and Olafson, B. D. and Goddard, W. A.}, journal = {J. Phys. Chem.}, volume = {94}, number = {26}, pages = {8897 - 8909}, year = {1990}, } @inbook{gubbins, author = {THOMPSON S. M. and GUBBINS K. E.}, title = {Computer Simulation of the Liquid-Vapor Surface of Molecular Fluids}, booktitle = {Computer Modeling of Matter}, chapter = {8}, pages = {76-85}, doi = {10.1021/bk-1978-0086.ch007}, URL = {http://pubs.acs.org/doi/abs/10.1021/bk-1978-0086.ch007}, eprint = {http://pubs.acs.org/doi/pdf/10.1021/bk-1978-0086.ch007}, } @book{allen, author = {Allen, M. P. and Tildesley, D. J.}, publisher = {Oxford University Press, USA}, series = {Oxford science publications}, title = {Computer Simulation of Liquids}, year = {1989}, chapter = {}, pages = {}, } @article{lev, author = {Sarkisov, L. and Harrison, A.}, journal = {Mol. Sim.}, volume = {37}, number = {15}, pages = {1248 - 1257}, year = {2011}, } @misc{acc, note = {Accelrys Software Inc. Materials Studio, Release 5.5, San Diego: Accelrys Software Inc. 2007}, } @article{isa, author = "Le Roux, S. and Petkov, V.", journal = "J. Appl. Crystallogr.", year = "2010", volume = "43", pages = "181--185", } @article{biphenyl3, author = {Takei, Yuichiro and Yamaguchi, Tetsuya and Osamura, Yoshihiro and Fuke, Kiyokazu and Kaya, Koji}, title = {Electronic spectra and molecular structure of biphenyl and para-substituted biphenyls in a supersonic jet}, journal = {The Journal of Physical Chemistry}, volume = {92}, number = {3}, pages = {577-581}, year = {1988}, doi = {10.1021/j100314a003}, URL = {http://pubs.acs.org/doi/abs/10.1021/j100314a003}, eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100314a003}, } @article{biphenyl, author = {Sancho-Garc\'{i}a, J. C. and Cornil, J.}, journal = {J. Chem. Theory Comput.}, volume = {1}, number = {4}, pages = {581-589}, year = {2005}, } @article{biphenyl2, author = {Johansson, Mikael P. and Olsen, Jeppe}, journal = {J. Chem. Theory Comput.}, volume = {4}, number = {9}, pages = {1460-1471}, year = {2008}, } @article {jia, author = {Jia, Jianfeng and Wu, Hai-Shun and Chen, Zhenhua and Mo, Yirong}, title = {Elucidation of the Forces Governing the Stereochemistry of Biphenyl}, journal = {European Journal of Organic Chemistry}, volume = {2013}, number = {3}, publisher = {WILEY-VCH Verlag}, issn = {1099-0690}, url = {http://dx.doi.org/10.1002/ejoc.201201273}, doi = {10.1002/ejoc.201201273}, pages = {611--616}, keywords = {Biaryls, Conjugation, Hyperconjugation, Steric hindrance, Density functional calculations}, year = {2013}, } @article{tina, author = {Frost, H. and D\"{u}ren, T. and Snurr, R. Q.}, journal = {J. Phys. Chem. B}, volume = {110}, pages = {9565-9570}, year = {2006}, } @Article{mof2, author ="Duren, Tina and Bae, Youn-Sang and Snurr, Randall Q.", title ="Using molecular simulation to characterise metal-organic frameworks for adsorption applications", journal ="Chem. Soc. Rev.", year ="2009", volume ="38", issue ="5", pages ="1237-1247", publisher ="The Royal Society of Chemistry", doi ="10.1039/B803498M", url ="http://dx.doi.org/10.1039/B803498M", abstract ="Molecular simulation is a powerful tool to predict adsorption and to gain insight into the corresponding molecular level phenomena. In this tutorial review{,} we provide an overview of how molecular simulation can be used to characterise metal-organic frameworks for adsorption applications. Particular attention is drawn to how these insights can be combined to develop design principles for specific applications."}, } @Article{mof3, author ="Han, Sang Soo and Mendoza-Cortes, Jose L. and Goddard III, William A.", title ="Recent advances on simulation and theory of hydrogen storage in metal-organic frameworks and covalent organic frameworks", journal ="Chem. Soc. Rev.", year ="2009", volume ="38", issue ="5", pages ="1460-1476", publisher ="The Royal Society of Chemistry", doi ="10.1039/B802430H", url ="http://dx.doi.org/10.1039/B802430H", abstract ="This critical review covers the application of computer simulations{,} including quantum calculations (ab initio and DFT){,} grand canonical Monte-Carlo simulations{,} and molecular dynamics simulations{,} to the burgeoning area of the hydrogen storage by metal-organic frameworks and covalent-organic frameworks. This review begins with an overview of the theoretical methods obtained from previous studies. Then strategies for the improvement of hydrogen storage in the porous materials are discussed in detail. The strategies include appropriate pore size{,} impregnation{,} catenation{,} open metal sites in metal oxide parts and within organic linker parts{,} doping of alkali elements onto organic linkers{,} substitution of metal oxide with lighter metals{,} functionalized organic linkers{,} and hydrogen spillover (186 references)."}, } @Article{zifs, author ="Amrouche, Hedi and Creton, Benoit and Siperstein, Flor and Nieto-Draghi, Carlos", title ="Prediction of thermodynamic properties of adsorbed gases in zeolitic imidazolate frameworks", journal ="RSC Adv.", year ="2012", volume ="2", issue ="14", pages ="6028-6035", publisher ="The Royal Society of Chemistry", doi ="10.1039/C2RA00025C", url ="http://dx.doi.org/10.1039/C2RA00025C", abstract ="In this work we propose an original methodology to predict the isosteric heat of adsorption of polar and non-polar gases adsorbed in different Zeolitic Imidazolate Framework (ZIF) materials{,} combining molecular simulation results with a quantitative structure-property relationship (QSPR) approach. The main contribution of our study is the development of a series of structural and molecular descriptors that are useful to describe the adsorption capability of adsorbents. A linear relationship is established to correlate the characteristics of gases and ZIF structures with the isosteric heat of adsorption. A simple tool to estimate the hydrophilic/hydrophobic nature of the solids studied is proposed based on the analysis of our simulation results. The promising approach shown in this work would be useful for the selection of organic linkers in the development of new hybrid organic-inorganic materials."} @article {zifs2, author = {Pérez-Pellitero, Javier and Amrouche, Hedi and Siperstein, Flor R. and Pirngruber, Gerhard and Nieto-Draghi, Carlos and Chaplais, Gérald and Simon-Masseron, Angélique and Bazer-Bachi, Delphine and Peralta, David and Bats, Nicolas}, title = {Adsorption of CO2, CH4, and N2 on Zeolitic Imidazolate Frameworks: Experiments and Simulations}, journal = {Chemistry – A European Journal}, volume = {16}, number = {5}, publisher = {WILEY-VCH Verlag}, issn = {1521-3765}, url = {http://dx.doi.org/10.1002/chem.200902144}, doi = {10.1002/chem.200902144}, pages = {1560--1571}, keywords = {adsorption, host–guest systems, metal–organic frameworks, topochemistry, zeolite analogues}, year = {2010}, } @article{irmof, author = {Greathouse, Jeffery A. and Allendorf, Mark D.}, title = {Force Field Validation for Molecular Dynamics Simulations of IRMOF-1 and Other Isoreticular Zinc Carboxylate Coordination Polymers}, journal = {The Journal of Physical Chemistry C}, volume = {112}, number = {15}, pages = {5795-5802}, year = {2008}, doi = {10.1021/jp076853w}, URL = {http://pubs.acs.org/doi/abs/10.1021/jp076853w}, eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp076853w} } @article{sh, author = {Amirjalayer, Saeed and Schmid, Rochus}, title = {Conformational Isomerism in the Isoreticular Metal Organic Framework Family: A Force Field Investigation}, journal = {The Journal of Physical Chemistry C}, volume = {112}, number = {38}, pages = {14980-14987}, year = {2008}, doi = {10.1021/jp8061948}, URL = {http://pubs.acs.org/doi/abs/10.1021/jp8061948}, eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp8061948} } @article{cofs, author = {Schmid, Rochus and Tafipolsky, Maxim}, title = {An Accurate Force Field Model for the Strain Energy Analysis of the Covalent Organic Framework COF-102}, journal = {Journal of the American Chemical Society}, volume = {130}, number = {38}, pages = {12600-12601}, year = {2008}, doi = {10.1021/ja804734g}, URL = {http://pubs.acs.org/doi/abs/10.1021/ja804734g}, eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja804734g}, } @article {mof_sh, author = {Bureekaew, Sareeya and Amirjalayer, Saeed and Tafipolsky, Maxim and Spickermann, Christian and Roy, Tapta Kanchan and Schmid, Rochus}, title = {MOF-FF – A flexible first-principles derived force field for metal-organic frameworks}, journal = {physica status solidi (b)}, volume = {250}, number = {6}, publisher = {WILEY-VCH Verlag}, issn = {1521-3951}, url = {http://dx.doi.org/10.1002/pssb.201248460}, doi = {10.1002/pssb.201248460}, pages = {1128--1141}, keywords = {force-field, genetic algorithm, metal-organic frameworks, parametrization}, year = {2013}, } @article{solu, author={Del Regno, Annalaura and Siperstein, Flor R.}, title={Computational study on the dissolution of intrinsically microporous molecules}, journal={Submitted to the Journal of Computational Chemistry}, year={2013}, } @Article{cof_ff, author ="Bureekaew, Sareeya and Schmid, Rochus", title ="Hypothetical 3D-periodic covalent organic frameworks: exploring the possibilities by a first principles derived force field", journal ="CrystEngComm", year ="2013", volume ="15", issue ="8", pages ="1551-1562", publisher ="The Royal Society of Chemistry", doi ="10.1039/C2CE26473K", url ="http://dx.doi.org/10.1039/C2CE26473K", abstract ="A scheme to predict as yet unknown{,} hypothetical covalent organic frameworks (COFs) from scratch by screening the possible space of supramolecular isomers is presented. This is achieved by extending our currently developed first principles derived force field MOF-FF with a parametrization for the boroxin unit. We considered four non-tetrahedral monomers with four boronic acid groups inspired by the corresponding carboxylate linkers known from metal-organic frameworks{,} and investigated the potential 3{,}4-connected topologies with edge-transitivity (ctn{,} bor{,} pto and tbo) or transitivity 32 (ofp{,} tfj{,} fjh{,} iab and nju). Due to the partly lower symmetry of the building blocks with respect to the vertex{,} beyond topological isomerism also isoreticular isomers are formed. We have used our reverse topological approach to construct the fictitious structures and employed an automated genetic algorithm based global minimum search approach to screen the vast configurational space of isoreticular isomerism and predicted a series of hypothetical 3D-COFs. All structures are completely relaxed by including the lattice parameters. From the atomistic structures{,} the accessible surface areas were determined{,} and{,} because of the isomer screening procedure{,} the question of crystallographic disorder could also be answered. Beyond the examples of hypothetical 3D-COFs serving as a lead for future synthetic investigations{,} this work is intended in particular to introduce the efficient predictive modeling method which can be applied to any kind of hypothetical COF system."} @article{nelf, title = "Modeling gas and vapor sorption in a polymer of intrinsic microporosity (PIM-1) ", journal = "Fluid Phase Equilibria ", volume = "347", number = "0", pages = "35 - 44", year = "2013", note = "", issn = "0378-3812", doi = "http://dx.doi.org/10.1016/j.fluid.2013.03.003", url = "http://www.sciencedirect.com/science/article/pii/S0378381213001209", author = "Matteo Minelli and Karel Friess and Ondřej Vopička and Maria Grazia De Angelis", keywords = "Polymer of intrinsic microporosity (PIM)", keywords = "Glassy polymer", keywords = "Sorption properties", keywords = "Modeling ", } @article{aging, author = {Harms, S. and Rätzke, K. and Faupel, F. and Chaukura, N. and Budd, P. M. and Egger, W. and Ravelli, L.}, title = {Aging and Free Volume in a Polymer of Intrinsic Microporosity (PIM-1)}, journal = {The Journal of Adhesion}, volume = {88}, number = {7}, pages = {608-619}, year = {2012}, doi = {10.1080/00218464.2012.682902}, URL = {http://www.tandfonline.com/doi/abs/10.1080/00218464.2012.682902}, eprint = {http://www.tandfonline.com/doi/pdf/10.1080/00218464.2012.682902} } @article{zhang, author = {Zhang, Liling and Fang, Weijie and Jiang, Jianwen}, title = {Effects of Residual Solvent on Membrane Structure and Gas Permeation in a Polymer of Intrinsic Microporosity: Insight from Atomistic Simulation}, journal = {The Journal of Physical Chemistry C}, volume = {115}, number = {22}, pages = {11233-11239}, year = {2011}, doi = {10.1021/jp2029888}, URL = {http://pubs.acs.org/doi/abs/10.1021/jp2029888}, eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp2029888} } @article{du, title = "Polymers of intrinsic microporosity (PIMs) substituted with methyl tetrazole ", journal = "Polymer ", volume = "53", number = "20", pages = "4367 - 4372", year = "2012", note = "", issn = "0032-3861", doi = "http://dx.doi.org/10.1016/j.polymer.2012.07.055", url = "http://www.sciencedirect.com/science/article/pii/S0032386112006386", author = "Naiying Du and Gilles P. Robertson and Mauro M. Dal-Cin and Ludmila Scoles and Michael D. Guiver", keywords = "Microporosity", keywords = "Membrane", keywords = "Tetrazole " } @article{hol, title = "Gas sorption isotherms in swelling glassy polymers—Detailed atomistic simulations ", journal = "Journal of Membrane Science ", volume = "428", number = "0", pages = "523 - 532", year = "2013", note = "", issn = "0376-7388", doi = "http://dx.doi.org/10.1016/j.memsci.2012.10.023", url = "http://www.sciencedirect.com/science/article/pii/S0376738812007673", author = "Ole Hölck and Martin Böhning and Matthias Heuchel and Martin R. Siegert and Dieter Hofmann", keywords = "Gas sorption", keywords = "Dilation", keywords = "Molecular modeling", keywords = "Polysulfone", keywords = "Polyimide", keywords = "Polymer of intrinsic microporosity (PIM-1) " } @article{cage1, author = {Tozawa, Tomokazu and Jones, James T. A. and Swamy, Shashikala I. and Jiang, Shan and Adams, Dave J. and Shakespeare, Stephen and Clowes, Rob and Bradshaw, Darren and Hasell, Tom and Chong, Samantha Y. and Tang, Chiu and Thompson, Stephen and Parker, Julia and Trewin, Abbie and Bacsa, John and Slawin, Alexandra M. Z. and Steiner, Alexander and Cooper, Andrew I.}, title = { Porous organic cages}, journal={ Nat. Mater.}, year={2009}, volume={ 8}, pages={ 973-978}, }