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Models for Simulation Based Selection of 3D Multilayered Graphene Biosensors

Models for Simulation Based
Selection of 3D Multilayered
Graphene Biosensors
E. Lacatus *1, G.C. Alecu2, A. Tudor2
1* UPB – Polytechnic University of Bucharest; Assoc. Prof. email: elena.lacatus@upb.ro
2 UPB – Polytechnic University of Bucharest – MEng Student

14-16, October, 2015 || E. Lacatus, et al.

Excerpt from the Proceedings of the 2015 COMSOL Conference in Grenoble

2015 || E. October. SiO2 -environment COMSOL Simulations (Acoustic Module):G/GO –SiO2 interface Conclusions 2 14-16. Excerpt from the Proceedings of the 2015 COMSOL Conference in Grenoble . et al.Biosensor structure model COMSOL Simulations (Acoustic Module): (TwG-E)/ SiO2. Lacatus.Models for Simulation Based Selection of 3D Multilayered Graphene Biosensors Overview • • • • • • • • • • • • Graphene biosensor models Density Functional Theory Graphene biosensor data Graphene models design & characterization (ChemBioOffice) Protein models design and characterization (ChemBioOffice) G/RGO/TwG Force Field characterization (MATLAB) Use of COMSOL Multiphysics COMSOL analysis: G-Biosensor structure model COMSOL analysis: Tween (TwG).

et al. Lacatus. 3 14-16.Models for Simulation Based Selection of 3D Multilayered Graphene Biosensors Graphene biosensor models Graphene (G). October. reactive graphene oxides (RGO). 2015 || E. graphene nanoribbons (GNRs) and other graphene based composite materials (TwG) are used on the biosensing area with the aim of defining new functionalized material solutions for personalized medical applications. Excerpt from the Proceedings of the 2015 COMSOL Conference in Grenoble . graphene oxides (GO).

Excerpt from the Proceedings of the 2015 COMSOL Conference in Grenoble . Lacatus. October. et al. 2015 || E.Jones potential: The force acting on the “i” atom of the system: Parameters of van der Waals (vdW) interactions are specified through force field files [Lennard-Jones potential dBs] the depth of the potential energy well [eV] the distance at the minimum of the potential [Å] 4 14-16.Models for Simulation Based Selection of 3D Multilayered Graphene Biosensors Density Functional Theory Lennard.

 PVA Hydrogel – graphene based module(G/GO/TwGP). 2015 || E. ChemDraw LiveLink ChemBio3D dBs Calculate: • Structure measurements • Extended Hückler •Properties Molecular Modeling (MM2) Molecular Model Force Field (MMFF94) Molecular Dynamics Excerpt from the Proceedings of the 2015 COMSOL Conference in Grenoble COMSOL Multiphysics® 5 . etc o Design and characterization – bio-structure: AlphaHelix. et al.  graphene/electrodes – substrate (Silica glass SiO2) o Device response to environmental stimuli simulation 14-16. Loricin.  graphene module – electrodes (Ag). October. GO.Models for Simulation Based Selection of 3D Multilayered Graphene Biosensors Graphene biosensor data Modeling approach Challenges MS Excel ® MATLAB® LiveLink™ for Excel® LiveLink™ for MATLAB® ChemBioOffice® o Design and characterization . RGO. etc o Functional integration :  human skin – hydrogel polymer structure (PVA Hydrogel). Lacatus.graphene (2D nanostructure): G.

2015 || E. Lacatus. October.Models for Simulation Based Selection of 3D Multilayered Graphene Biosensors ChemBioOffice® Graphene models design & characterization Graphene G-H2 MATLAB® COMSOL Graphene G-OH 6 14-16. et al. Excerpt from the Proceedings of the 2015 COMSOL Conference in Grenoble .

2015 || E. Lacatus. et al. October.Models for Simulation Based Selection of 3D Multilayered Graphene Biosensors Protein models design & characterization ChemBioOffice® MATLAB® COMSOL Functionalized GrapheneProtein assembly-design & characterization 7 14-16. Excerpt from the Proceedings of the 2015 COMSOL Conference in Grenoble .

October. Excerpt from the Proceedings of the 2015 COMSOL Conference in Grenoble . et al.vdW force field G-αHelix.vdW force field 8 14-16. Lacatus. 2015 || E.Models for Simulation Based Selection of 3D Multilayered Graphene Biosensors ChemBioOffice® MATLAB® COMSOL Van der Waals force field (DFT) assembly RGO/GNRs/TwG Graphene models design & characterization G.

zig-zag-50 atoms 9 14-16.armchair-20 atoms G.zig-zag-20 atoms G. October.armchair-50 atoms G. Lacatus.Models for Simulation Based Selection of 3D Multilayered Graphene Biosensors G/RGO/GNRs/TwG Force Field properties ChemBioOffice® MATLAB® COMSOL G. et al. Excerpt from the Proceedings of the 2015 COMSOL Conference in Grenoble . 2015 || E.

Models for Simulation Based Selection of 3D Multilayered Graphene Biosensors Use of COMSOL Multiphysics ChemBioOffice® MATLAB® COMSOL MATLAB dBs dBs dBs Use of COMSOL for functionalized G-biosenzor models MS Excel 10 14-16. Lacatus. Excerpt from the Proceedings of the 2015 COMSOL Conference in Grenoble . et al. 2015 || E. October.

2015 || E. et al. Excerpt from the Proceedings of the 2015 COMSOL Conference in Grenoble . Lacatus.Models for Simulation Based Selection of 3D Multilayered Graphene Biosensors ChemBioOffice® MATLAB® COMSOL COMSOL analysis: G-Biosensor structure model Mesh Energy Flux Graphene (G/GO/RGO) Substrate :SiO 2 Electrodes Stress Stress Interface A Stress Energy Infinitesimal strain tensor (G/GO/RGO) Isothermals Electric Potential Stress Interface B Stress shell 11 14-16. October.

Biosensor structure model Graphene (G/GO/RGO) Electrodes Substrate :SiO 2 12 14-16. 2015 || E. Excerpt from the Proceedings of the 2015 COMSOL Conference in Grenoble .Models for Simulation Based Selection of 3D Multilayered Graphene Biosensors ChemBioOffice® MATLAB® COMSOL COMSOL analysis: Tween (TwG) . October. et al. Lacatus.

Lacatus. Excerpt from the Proceedings of the 2015 COMSOL Conference in Grenoble . et al.Models for Simulation Based Selection of 3D Multilayered Graphene Biosensors ChemBioOffice® Simulating interface responses to environmental stimuli GNRs.Electrode (TwG-E) /Silicon Glass (SiO2) MATLAB® COMSOL Simulating Silicon glass (SiO2) response to environmental stimuli 13 14-16. 2015 || E. October.

Lacatus. October.Models for Simulation Based Selection of 3D Multilayered Graphene Biosensors ChemBioOffice® Simulating G/GO/RGO. Excerpt from the Proceedings of the 2015 COMSOL Conference in Grenoble . 2015 || E.SiO2 module interface response to environmental stimuli MATLAB® COMSOL Simulating G-protein-G sandwich structure on Silicon Glass response to vibrations under environmental stimuli 14 14-16. et al.

and Frölich continuum) applied for molecular and quantum level interactions (electron-electron. 2015 || E. chemical. evolved during iterations towards stabile configurations (DFT. electronphonon) can explain and simulate the G/GO/RGO-biosensing device continuum • The functionalized G-protein-G structures. acoustic. characterizations and field properties imported through LiveLink™ (for Excel. phonon-phonon. simulated as self-assembled structures. Lennard-Jones. October. electric. vdW) • Biological and environmental stimuli (thermal. Excerpt from the Proceedings of the 2015 COMSOL Conference in Grenoble . etc) are harvested by the functionalized graphene structures in continuum like models through the use of COMSOL Multiphysics modules 15 14-16. Lacatus. et al. Kirchhoff.and for MATLAB) can be used for simulating graphene-biosensors’ responses to environmental stimuli • Van der Waals field forces potential (based on: DFT.Models for Simulation Based Selection of 3D Multilayered Graphene Biosensors Conclusions • Graphene (G/GO/RGO/GNRs/TwG) models.

Excerpt from the Proceedings of the 2015 COMSOL Conference in Grenoble . October. et al.Models for Simulation Based Selection of 3D Multilayered Graphene Biosensors 16 14-16. Lacatus. 2015 || E.