000225811 001__ 225811
000225811 005__ 20190317000636.0
000225811 0247_ $$2doi$$a10.1021/acs.jpclett.6b02532
000225811 022__ $$a1948-7185
000225811 02470 $$2ISI$$a000392560000007
000225811 037__ $$aARTICLE
000225811 245__ $$aForce-Field Prediction of Materials Properties in Metal-Organic Frameworks
000225811 260__ $$bAmer Chemical Soc$$c2017$$aWashington
000225811 269__ $$a2017
000225811 300__ $$a7
000225811 336__ $$aJournal Articles
000225811 520__ $$aIn this work, MOF bulk properties are evaluated and compared using several force fields on several well-studied MOFs, including IRMOF-1 (MOF-5), IRMOF-10, HKUST-1, and UiO-66. It is found that, surprisingly, UFF and DREIDING provide good values for the bulk modulus and linear thermal expansion coefficients for these materials, excluding those that they are not parametrized for. Force fields developed specifically for MOFs including UFF4MOF, BTW-FF, and the DWES force field are also found to provide accurate values for these materials' properties. While we find that each force field offers a moderately good picture of these properties, noticeable deviations can be observed when looking at properties sensitive to framework vibrational modes. This observation is more pronounced upon the introduction of framework charges.
000225811 700__ $$uEPFL, Inst Sci & Ingn Chim, Lab Mol Simulat, Rue Ind 17, CH-1951 Sion, Valais, Switzerland$$aBoyd, Peter G.
000225811 700__ $$uEPFL, Inst Sci & Ingn Chim, Lab Mol Simulat, Rue Ind 17, CH-1951 Sion, Valais, Switzerland$$aMoosavi, Seyed Mohamad
000225811 700__ $$aWitman, Matthew
000225811 700__ $$0248290$$g242254$$uEPFL, Inst Sci & Ingn Chim, Lab Mol Simulat, Rue Ind 17, CH-1951 Sion, Valais, Switzerland$$aSmit, Berend
000225811 773__ $$j8$$tJournal Of Physical Chemistry Letters$$k2$$q357-363
000225811 8564_ $$uhttp://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.6b02532$$zURL
000225811 909C0 $$xU11808$$0252296$$pCEN
000225811 909CO $$qGLOBAL_SET$$particle$$ooai:infoscience.tind.io:225811
000225811 917Z8 $$x242254
000225811 937__ $$aEPFL-ARTICLE-225811
000225811 973__ $$rREVIEWED$$sPUBLISHED$$aEPFL
000225811 980__ $$aARTICLE