Advanced search
Start date
Betweenand

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

Grant number: 15/14703-9
Support type:Scholarships in Brazil - Post-Doctorate
Effective date (Start): December 01, 2015
Effective date (End): March 31, 2019
Field of knowledge:Physical Sciences and Mathematics - Physics
Principal Investigator:Douglas Soares Galvão
Grantee:Daiane Damasceno Borges
Home 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)

Scientific publications (8)
(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)
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. Web of Science Citations: 7.
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.; RIUL, JR., ANTONIO. 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. Web of Science Citations: 6.
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. Web of Science Citations: 14.
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. Web of Science Citations: 0.
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. Web of Science Citations: 1.
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. Web of Science Citations: 10.
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. Web of Science Citations: 17.
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. Web of Science Citations: 11.

Please report errors in scientific publications list by writing to: cdi@fapesp.br.
Distribution map of accesses to this page
Click here to view the access summary to this page.