Investigation on the structural, mechanical and functional properties of carbon-based nanostructures

• Grant number: 16/18499-0
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: January 01, 2017
• End date: December 31, 2021
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Agreement: Coordination of Improvement of Higher Education Personnel (CAPES)
• Principal Investigator: Douglas Soares Galvão
• Grantee: Eliezer Fernando de Oliveira
• 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): 19/07157-9 - DESIGNING NEW 3D STRUCTURES FROM ZEOLITE TEMPLATES FOR 3D PRINTING APPLICATIONS, BE.EP.PD

Abstract

In this project we intent to carry out a multi-scale investigation on the structural, mechanical and functional properties of some carbon-based nanostructures. We will investigate three correlated problem involving carbon nanotubes. We selected problems were carbon nanotube serpentines, the synthesis of carbon nanotubes inside zeolites and artificial muscles make of carbon nanotube yarns. We will use a multi-scale approach, combining ab initio methods, classical and quantum molecular dynamics simulations and finite elements methods. (AU)

Scientific publications

(36)

(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)

ROUT, ARPAN; PANDEY, PRAFULL; OLIVEIRA, ELIEZER FERNANDO; DA SILVA AUTRETO, PEDRO ALVES; GUMASTE, ANURAG; SINGH, AMIT; GALVAO, DOUGLAS SOARES; ARORA, AMIT; TIWARY, CHANDRA SEKHAR. Atomically locked interfaces of metal (Aluminum) and polymer (Polypropylene) using mechanical friction. Polymer, v. 169, n. SI, p. 148-153, APR 15 2019. (13/08293-7, 16/18499-0)

LASCANE, LEONARDO GOIS; OLIVEIRA, ELIEZER FERNANDO; BATAGIN-NETO, AUGUSTO. Polyfuran-based chemical sensors: reactivity analysis via Fukui indexes and reactive molecular dynamics. MRS ADVANCES, v. 5, n. 10, SI, p. 497-503, 2020. (16/18499-0, 13/08293-7, 16/11358-1, 19/07157-9)

OLIVEIRA, ELIEZER FERNANDO; BATAGIN-NETO, AUGUSTO; GALVAO, DOUGLAS SOARES. On the sulfur doping of gamma-graphdiyne: A Molecular Dynamics and DFT study. MRS ADVANCES, v. 5, n. 52-53, SI, p. 2701-2706, 2020. (19/07157-9, 13/08293-7, 16/18499-0)

AMBEKAR, RUSHIKESH S.; OLIVEIRA, ELIEZER F.; KUSHWAHA, BRIJESH; PAL, VARINDER; MACHADO, LEONARDO D.; SAJADI, SEYED MOHAMMAD; BAUGHMAN, RAY H.; AJAYAN, PULICKEL M.; ROY, AJIT K.; GALVAO, DOUGLAS S.; et al. On the mechanical properties of atomic and 3D printed zeolite-templated carbon nanotube networks. ADDITIVE MANUFACTURING, v. 37, JAN 2021. (13/08293-7, 16/18499-0, 19/07157-9)

AMBEKAR, RUSHIKESH S.; OLIVEIRA, ELIEZER F.; KUSHWAHA, BRIJESH; PAL, VARINDER; AJAYAN, PULICKEL M.; ROY, AJIT K.; GALVAO, DOUGLAS S.; TIWARY, CHANDRA S.. Flexure resistant 3D printed zeolite-inspired structures. ADDITIVE MANUFACTURING, v. 47, NOV 2021. (16/18499-0, 19/07157-9, 13/08293-7)

MALVIYA, KIRTIMAN D.; OLIVEIRA, ELIEZER F.; AUTRETO, PEDRO A. S.; AJAYAN, PULICKEL M.; GALVAO, DOUGLAS S.; TIWARY, CHANDRA S.; CHATTOPADHYAY, KAMANIO. Mixing the immiscible through high-velocity mechanical impacts: an experimental and theoretical study. JOURNAL OF PHYSICS D-APPLIED PHYSICS, v. 52, n. 44, OCT 30 2019. (13/08293-7, 16/18499-0)

ROUT, ARPAN; GUMASTE, ANURAG; PANDEY, PRAFUL; OLIVEIRA, ELIEZER FERNANDO; DEMISS, SOLOMON; MAHESH, VAIKKARA PURUSHOTHAMAN; BHATT, CHINTAN; RAPHAEL, KIRAN; AYYAGARI, RAVI SASTRI; AUTRETO, PEDRO A. S.; et al. Bioinspired Aluminum Composite Reinforced with Soft Polymers with Enhanced Strength and Plasticity. ADVANCED ENGINEERING MATERIALS, v. 22, n. 3, JAN 2020. (16/18499-0, 13/08293-7, 19/07157-9)

OLIVEIRA, ELIEZER F.; AUTRETO, PEDRO A. S.; WOELLNER, CRISTIANO F.; GALVAO, DOUGLAS S.. On the mechanical properties of protomene: A theoretical investigation. COMPUTATIONAL MATERIALS SCIENCE, v. 161, p. 190-198, APR 15 2019. (14/24547-1, 16/18499-0, 13/08293-7)

ALVES, GABRIEL G. B.; OLIVEIRA, ELIEZER F.; BATAGIN-NETO, AUGUSTO; LAVARDA, FRANCISCO C.. Molecular modeling of low bandgap diblock co-oligomers with pi-bridges for applications in photovoltaics. COMPUTATIONAL MATERIALS SCIENCE, v. 152, p. 12-19, SEP 2018. (12/21983-0, 16/18499-0, 14/20410-1)

LASCANE, LEONARDO G.; OLIVEIRA, ELIEZER F.; GALVAO, DOUGLAS S.; BATAGIN-NETO, AUGUSTO. Polyfuran-based chemical sensors: Identification of promising derivatives via DFT calculations and fully atomistic reactive molecular dynamics. EUROPEAN POLYMER JOURNAL, v. 141, DEC 5 2020. (16/18499-0, 13/08293-7, 19/07157-9, 16/11358-1)

PUTHIRATH, ANAND B.; OLIVEIRA, ELIEZER F.; GAO, GUANHUI; CHAKINGAL, NITHYA; KANNAN, HARIKISHAN; LI, CHENXI; ZHANG, XIANG; BISWAS, ABHIJIT; NEUPANE, MAHESH R.; PATE, BRADFORD B.; et al. Oxygenation of Diamond Surfaces via Hummer's Method. CHEMISTRY OF MATERIALS, v. 33, n. 13, p. 4977-4987, JUL 13 2021. (13/08293-7, 19/07157-9, 16/18499-0)

OLIVEIRA, ELIEZER F.; AUTRETO, PEDRO A. S.; WOELLNER, CRISTIANO F.; GALVAO, DOUGLAS S.. Mechanical Properties of Protomene: A Molecular Dynamics Investigation. MRS ADVANCES, v. 4, n. 3-4, p. 191-196, 2019. (13/08293-7, 16/18499-0)

OLIVEIRA, ELIEZER FERNANDO; DA SILVA AUTRETO, PEDRO ALVES; GALVAO, DOUGLAS SOARES. Silver Hardening via Hypersonic Impacts. MRS ADVANCES, v. 3, n. 8-9, p. 489-494, 2018. (13/08293-7, 16/18499-0)

OLIVEIRA, ELIEZER FERNANDO; BARBOSA DOS SANTOS, RICARDO PAUPITZ; DA SILVA ANTRETO, PEDRO ALVES; MOSHKALEV, STANISLAV; GALVAO, DOUGLAS SOARES. Improving Graphene-metal Contacts: Thermal Induced Polishing. MRS ADVANCES, v. 3, n. 1-2, p. 73-78, 2018. (16/18499-0, 13/08293-7)

OLIVEIRA, ELIEZER F.; AMBEKAR, RUSHIKESH S.; GALVAO, DOUGLAS S.; TIWARY, CHANDRA S.. Schwarzites and schwarzynes based load-bear resistant 3D printed hierarchical structures. ADDITIVE MANUFACTURING, v. 60, p. 12-pg., 2022-10-13. (19/07157-9, 13/08293-7, 16/18499-0)

OLIVEIRA, ELIEZER; LI, CHENXI; ZHANG, XIANG; PUTHIRATH, ANAND; NEUPANE, MAHESH R.; WEIL, JAMES; BIRDWELL, A. GLEN; IVANOV, TONY; KONG, SEOYUN; GREY, TIA; et al. Stability of oxygenated groups on pristine and defective diamond surfaces. RS ADVANCE, v. 7, n. 25-26, p. 4-pg., 2022-02-23. (16/18499-0, 13/08293-7, 19/07157-9)

OLIVEIRA, ELIEZER FERNANDO; BATAGIN-NETO, AUGUSTO; GALVAO, DOUGLAS SOARES. On the sulfur doping of gamma-graphdiyne: A Molecular Dynamics and DFT study. MRS ADVANCES, v. 5, n. 52-53, p. 6-pg., 2020-01-01. (13/08293-7, 16/18499-0, 19/07157-9)

OLIVEIRA, ELIEZER F.; MACHADO, LEONARDO D.; BAUGHMAN, RAY H.; GALVAO, DOUGLAS S.. Zeolite-templated Carbon Network: A Beta Zeolite Case Study. MRS ADVANCES, v. 5, n. 14-15, p. 6-pg., 2020-01-01. (13/08293-7, 16/18499-0, 19/07157-9)

LASCANE, LEONARDO GOIS; OLIVEIRA, ELIEZER FERNANDO; BATAGIN-NETO, AUGUSTO. Polyfuran-based chemical sensors: reactivity analysis via Fukui indexes and reactive molecular dynamics. MRS ADVANCES, v. 5, n. 10, p. 7-pg., 2020-01-01. (13/08293-7, 16/18499-0, 19/07157-9, 16/11358-1)

OLIVEIRA, ELIEZER F.; MACHADO, LEONARDO D.; BAUGHMAN, RAY H.; GALVAO, DOUGLAS S.. Zeolite-templated Carbon Network: A Beta Zeolite Case Study. MRS ADVANCES, v. 5, n. 14-15, SI, p. 751-756, 2020. (13/08293-7, 16/18499-0, 19/07157-9)

MACHADO, LEONARDO D.; BIZAO, RAFAEL A.; PUGNO, NICOLA M.; GALVAO, DOUGLAS S.. Controlling Movement at Nanoscale: Curvature Driven Mechanotaxis. SMALL, v. 17, n. 35, JUL 2021. (19/07157-9, 16/18499-0, 13/08293-7)

JOYNER, JARIN; OLIVEIRA, ELIEZER F.; YAMAGUCHI, HISATO; KATO, KEIKO; VINOD, SOUMYA; GALVAO, DOUGLAS S.; SALPEKAR, DEVASHISH; ROY, SOUMYABRATA; MARTINEZ, ULISES; TIWARY, CHANDRA S.; et al. Graphene Supported MoS2 Structures with High Defect Density for an Efficient HER Electrocatalysts. ACS APPLIED MATERIALS & INTERFACES, v. 12, n. 11, p. 12629-12638, MAR 18 2020. (13/08293-7, 16/18499-0, 19/07157-9)

OLIVEIRA, ELIEZER FERNANDO; DA SILVA AUTRETO, PEDRO ALVES; GALVO, DOUGLAS SOARES. On hardening silver nanocubes by high-velocity impacts: a fully atomistic molecular dynamics investigation. Journal of Materials Science, v. 53, n. 10, p. 7486-7492, MAY 2018. (13/08293-7, 16/18499-0)

OLIVEIRA, ELIEZER FERNANDO; DA SILVA AUTRETO, PEDRO ALVES; WOELLNER, CRISTIANO FRANCISCO; GALVAO, DOUGLAS SOARES. On the mechanical properties of novamene: A fully atomistic molecular dynamics and DFT investigation. Carbon, v. 139, p. 782-788, NOV 2018. (14/24547-1, 16/18499-0, 13/08293-7)

NAKAR, DEKEL; GORDEEV, GEORGY; MACHADO, LEONARDO D.; POPOVITZ-BIRO, RONIT; RECHAV, KATYA; OLIVEIRA, ELIEZER F.; KUSCH, PATRYK; JORIO, ADO; GALVAO, DOUGLAS S.; REICH, STEPHANIE; et al. Few-Wall Carbon Nanotube Coils. Nano Letters, v. 20, n. 2, p. 953-962, FEB 2020. (13/08293-7, 16/18499-0)

PUTHIRATH, ANAND B.; BALAN, ARAVIND PUTHIRATH; OLIVEIRA, ELIEZER F.; SREEPAL, VISHNU; ROBLES HERNANDEZ, FRANCISCO C.; GAO, GUANHUI; CHAKINGAL, NITHYA; SASSI, LUCAS M.; THIBEORCHEWS, PRASANKUMAR; COSTIN, GELU; et al. Apparent Ferromagnetism in Exfoliated Ultrathin Pyrite Sheets. Journal of Physical Chemistry C, v. 125, n. 34, p. 18927-18935, SEP 2 2021. (16/18499-0, 13/08293-7, 19/07157-9)

OLIVEIRA, ELIEZER F.; NEUPANE, MAHESH R.; LI, CHENXI; KANNAN, HARIKISHAN; ZHANG, XIANG; PUTHIRATH, ANAND B.; SHAH, PANKAJ B.; BIRDWELL, A. GLEN; IVANOV, TONY G.; VAJTAI, ROBERT; et al. A reactive molecular dynamics study of the hydrogenation of diamond surfaces. COMPUTATIONAL MATERIALS SCIENCE, v. 200, DEC 2021. (16/18499-0, 19/07157-9, 13/08293-7)

ZUO, KUICHANG; ZHANG, XIANG; HUANG, XIAOCHUAN; OLIVEIRA, ELIEZER F.; GUO, HUA; ZHAI, TIANSHU; WANG, WEIPENG; ALVAREZ, PEDRO J. J.; ELIMELECH, MENACHEM; AJAYAN, PULICKEL M.; et al. Ultrahigh resistance of hexagonal boron nitride to mineral scale formation. NATURE COMMUNICATIONS, v. 13, n. 1, p. 10-pg., 2022-08-04. (19/07157-9, 13/08293-7, 16/18499-0)

OLIVEIRA, ELIEZER F.; MACHADO, LEONARDO D.; BAUGHMAN, RAY H.; GALVAO, DOUGLAS S.. Three-dimensional carbon nanotube networks from beta zeolite templates: Thermal stability and mechanical properties. COMPUTATIONAL MATERIALS SCIENCE, v. 182, SEP 2020. (13/08293-7, 16/18499-0, 19/07157-9)

DOS SANTOS, GIOVANNY CARVALHO; OLIVEIRA, ELIEZER FERNANDO; LAVARDA, FRANCISCO CARLOS; DA SILVA-FILHO, LUIZ CARLOS. Designing new quinoline-based organic photosensitizers for dye-sensitized solar cells (DSSC): a theoretical investigation. Journal of Molecular Modeling, v. 25, n. 3, MAR 2019. (13/08697-0, 15/00615-0, 14/20410-1, 16/01599-1, 16/18499-0, 12/21983-0, 12/24199-8)

MEIYAZHAGAN, ASHOKKUMAR; SERLES, PETER; SALPEKAR, DEVASHISH; OLIVEIRA, ELIEZER FERNANDO; ALEMANY, LAWRENCE B.; FU, RIQIANG; GAO, GUANHUI; ARIF, TAIB; VAJTAI, ROBERT; SWAMINATHAN, VENKATARAMAN; et al. Gas-Phase Fluorination of Hexagonal Boron Nitride. Advanced Materials, v. 33, n. 52, OCT 2021. (19/07157-9, 16/18499-0, 13/08293-7)

PRAVDA, CORA BARTUS; HEGEDUS, TIMEA; OLIVEIRA, ELIEZER FERNANDO; BERKESI, DANIEL; SZAMOSVOLGYI, AKOS; KONYA, ZOLTAN; VAJTAI, ROBERT; KUKOVECZ, AKOS. Hexagonal Boron Nitride Nanosheets Protect Exfoliated Black Phosphorus Layers from Ambient Oxidation. ADVANCED MATERIALS INTERFACES, v. 9, n. 24, p. 8-pg., 2022-07-20. (19/07157-9, 13/08293-7, 16/18499-0)

LI, CHENXI; OLIVEIRA, ELIEZER F.; ZHANG, XIANG; BISWAS, ABHIJIT; ROY, SOUMYABRATA; PUTHIRATH, ANAND B.; RUZMETOV, DIMITRY A.; NEUPANE, MAHESH R.; WEIL, JAMES D.; BIRDWELL, GLEN; et al. Amination of Boron-Doped Diamond Surfaces. CHEMISTRY OF MATERIALS, v. 34, n. 16, p. 11-pg., 2022-08-02. (19/07157-9, 13/08293-7, 16/18499-0)

MOTALA, M. J.; ZHANG, X.; KUMAR, P.; OLIVEIRA, E. F.; BENTON, A.; MIESLE, P.; RAO, R.; STEVENSON, P. R.; MOORE, D.; ALFIERI, A.; et al. Synthesis of two-dimensional van der waals superlattices, heterostructures, and alloys from conversion of sequentially layered sub-nanometer metal films. MATERIALS TODAY NANO, v. 22, p. 9-pg., 2023-03-03. (13/08293-7, 16/18499-0, 19/07157-9)

OLIVEIRA, ELIEZER FERNANDO; GALVAO, DOUGLAS SOARES. Schwarzites to schwarzynes: A new class of superdeformable materials. MRS ADVANCES, v. 5, n. 37-38, p. 8-pg., 2020-01-01. (13/08293-7, 16/18499-0, 19/07157-9)

ROUT, ARPAN; PANDEY, PRAFULL; OLIVEIRA, ELIEZER FERNANDO; DA SILVA AUTRETO, PEDRO ALVES; GUMASTE, ANURAG; SINGH, AMIT; GALVAO, DOUGLAS SOARES; ARORA, AMIT; TIWARY, CHANDRA SEKHAR. Atomically locked interfaces of metal (Aluminum) and polymer (Polypropylene) using mechanical friction. Polymer, v. 169, p. 6-pg., 2019-04-15. (13/08293-7, 16/18499-0)