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Theoretical study on the structural and mechanical properties of MOFs (metal-organic frameworks)

Grant number: 15/14703-9
Support Opportunities:Scholarships in Brazil - Post-Doctoral
Effective date (Start): December 01, 2015
Effective date (End): March 31, 2019
Field of knowledge:Physical Sciences and Mathematics - Physics - Condensed Matter Physics
Principal Investigator:Douglas Soares Galvão
Grantee:Daiane Damasceno Borges
Host Institution: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Associated research grant:13/08293-7 - CCES - Center for Computational Engineering and Sciences, AP.CEPID
Associated scholarship(s):17/24753-9 - Large-scale screening of metal organic frameworks, BE.EP.PD

Abstract

We will investigate structural and mechanical properties of some MOFs (Metal-Organic Frameworks). In particular, we will address the problem of MOF hydrogen storage. We will also investigate Nafion/graphene interfaces for fuel cell applications. These investigations will be carried out through molecular dynamics simulations and ab initio (DFT) calculations. (AU)

News published in Agência FAPESP Newsletter about the scholarship:
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Scientific publications (9)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
BORGES, DAIANE DAMASCENO; SEMINO, ROCIO; DEVAUTOUR-VINOTT, SABINE; JOBIC, HERVE; PAESANI, FRANCESCO; MAURIN, GUILLAUME. Computational Exploration of the Water Concentration Dependence of the Proton Transport in the Porous UiO-66(Zr)-(CO2H)(2) Metal-Organic Framework. Chemistry of Materials, v. 29, n. 4, p. 1569-1576, . (15/14703-9)
BORGES, DAIANE DAMASCENO; WOELLNER, CRISTIANO F.; AUTRETO, PEDRO A. S.; GALVAO, DOUGLAS S.. Insights on the mechanism of water-alcohol separation in multilayer graphene oxide membranes: Entropic versus enthalpic factors. Carbon, v. 127, p. 280-286, . (13/08293-7, 14/24547-1, 15/14703-9)
BORGES, DAIANE DAMASCENO; WOELLNER, CRISTIANO F.; AUTRETO, PEDRO A. S.; GALVAO, DOUGLAS S.. Water/Alcohol Separation in Graphene Oxide Membranes: Insights from Molecular Dynamics and Monte Carlo Simulations. MRS ADVANCES, v. 3, n. 1-2, p. 109-114, . (13/08293-7, 16/12340-9, 15/14703-9)
BORGES, DAIANE DAMASCENO; GALVAO, DOUGLAS S.. Schwarzites for Natural Gas Storage: A Grand - Canonical Monte Carlo Study. MRS ADVANCES, v. 3, n. 1-2, p. 115-120, . (13/08293-7, 15/14703-9)
SOLIS, DANIEL A.; BORGES, DAIANE D.; WOELLNER, CRISTIANO F.; GALVAO, DOUGLAS S.. Structural and Thermal Stability of Graphyne and Graphdiyne Nanoscroll Structures. ACS APPLIED MATERIALS & INTERFACES, v. 11, n. 3, p. 2670-2676, . (13/08293-7, 14/24547-1, 15/14703-9)
BORGES, DAIANE DAMASCENO; MAURIN, GUILLAUME; GALVAO, DOUGLAS S.. Design of Porous Metal-Organic Frameworks for Adsorption Driven Thermal Batteries. MRS ADVANCES, v. 2, n. 9, p. 519-524, . (13/08293-7, 15/14703-9)
BORGES, DAIANE DAMASCENO; NORMAND, PERINE; PERMIAKOVA, ANASTASIA; BABARAO, RAVICHANDAR; HEYMANS, NICOLAS; GALVAO, DOUGLAS S.; SERRE, CHRISTIAN; DE WEIRELD, GUY; MAURIN, GUILLAUME. Gas Adsorption and Separation by the Al-Based Metal-Organic Framework MIL-160. Journal of Physical Chemistry C, v. 121, n. 48, p. 26822-26832, . (15/14703-9)
MIYAZAKI, CELINA M.; MARIA, MARCO A. E.; BORGES, DAIANE DAMASCENO; WOELLNER, CRISTIANO F.; BRUNETTO, GUSTAVO; FONSECA, ALEXANDRE F.; CONSTANTINO, CARLOS J. L.; PEREIRA-DA-SILVA, MARCELO A.; DE SIERVO, ABNER; GALVAO, DOUGLAS S.; et al. Experimental and computational investigation of reduced graphene oxide nanoplatelets stabilized in poly(styrene sulfonate) sodium salt. Journal of Materials Science, v. 53, n. 14, p. 10049-10058, . (10/13033-6, 16/00023-9, 12/01484-9, 14/24547-1, 15/14703-9, 14/11410-8)
BORGES, DAIANE DAMASCENO; SEMINO, ROCIO; DEVAUTOUR-VINOTT, SABINE; JOBIC, HERVE; PAESANI, FRANCESCO; MAURIN, GUILLAUME. Computational Exploration of the Water Concentration Dependence of the Proton Transport in the Porous UiO-66(Zr)-(CO2H)(2) Metal-Organic Framework. CHEMISTRY OF MATERIALS, v. 29, n. 4, p. 8-pg., . (15/14703-9)

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