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
• Start date: December 01, 2015
• End date: 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 Computing in 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.

Scientific publications

(9)

(The scientific publications listed on this page originate from the Web of Science or SciELO databases. Their authors have cited FAPESP grant or fellowship project numbers awarded to Principal Investigators or Fellowship Recipients, whether or not they are among the authors. This information is collected automatically and retrieved directly from those bibliometric databases.)

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., 2017-02-28. (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, JUL 2018. (10/13033-6, 16/00023-9, 12/01484-9, 14/24547-1, 15/14703-9, 14/11410-8)

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, DEC 7 2017. (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, 2017. (13/08293-7, 15/14703-9)

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, FEB 28 2017. (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, FEB 2018. (13/08293-7, 14/24547-1, 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, JAN 23 2019. (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, 2018. (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, 2018. (13/08293-7, 15/14703-9)