Lacatus Presentation

7/23/2019 Lacatus Presentation

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Excerpt from the Proceedings of the 2015 COMSOL Conference in Grenoble14-16, October, 2015 || E. Lacatus, et al.

Models for Simulation Based Selection of 3D Multilayered Graphene Biosensors

Models for Simulation BaseSelection of 3D Multilayere

Graphene Biosensors

E. Lacatus *1, G.C. Alecu2, A. Tudor 2

1* UPB – Polytechnic University of Bucharest; Assoc. Prof. email: [email protected]

2 UPB – Polytechnic University of Bucharest – MEng Student





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)- Biosensor structure model

• COMSOL Simulations (Acoustic Module): (TwG-E)/ SiO2; SiO2 -environmen

• COMSOL Simulations (Acoustic Module):G/GO –SiO2 interface

• Conclusions





Graphene (G), graphene oxides (GO), reactive graphene oxides (RGO), graphene nanoribbons other graphene based composite materials (TwG) are used on the biosensing area with the aim onew functionalized material solutions for personalized medical applications.

Graphene biosensor models





Density Functional Theory

Lennard- Jones potential:

The force acting on the “i ” atomof the system:

the depth of the potential energy well [eV]

the distance at the minimum of the potential [Å]





Graphene biosensor data

o Design and characterization - graphene (2D nano-structure): G, GO, RGO, etc

o Design and characterization – bio-structure: Alpha-Helix, Loricin, etc

o Functional integration :

human skin – hydrogel polymer structure (PVAHydrogel); PVA Hydrogel – graphene based module(G/GO/TwGP); graphene module – electrodes (Ag);

graphene/electrodes – substrate (Silica glass SiO2)

o Device response to environmental stimuli simulation

ChemBioOffice® MS Excel

M

ChemDraw

LiveLink

ChemBio3D

LiveLink™

for Excel®

Calculate:• Structure measurements

• Extended Hückler

•Properties

Molecular Modeling (MM2)

Molecular Model Force

Field (MMFF94)

Molecular Dynamics

Modeling

Challenges





Graphene G-H2

Graphene G-OH

ChemBioOffice® MATLAB® COMSOL

Graphene

models design &

characterization





ChemBioOffice® MATLAB® COMSOLProtein models

design &

characterization

F

Pr






Van der Waals force field(DFT) assembly

RGO/GNRs/TwG

G- vdW force field G





G- armchair-20 atoms

G- armchair-50 atoms

G- zig-zag-20 atoms

G- zig-zag-50 atoms

ChemBioOffice® MATLAB® COMSOLG/RGO/GNRs/TwG

Force Field properties






Use of COMSOL forfunctionalized

G-biosenzor models U s e o f C O M

S O L M u l t i p h y s i c s






Mesh

Stress

Stress Interface A Stress Interface B

Infinitesimal straintensor (G/GO/RGO)

Stress Energy

Electric Potential

Energy

COMSOL analysis:G-Biosensor structure model

Substrate :SiO2

Graphene

(G/GO/RGO)

Electrodes






COMSOL analysis: Tween (TwG) - Biosensor str

model

Substrate :SiO2

Graphene(G/GO/RGO)

Electrodes






Simulating interface responses to environmental stimuliGNRs- Electrode (TwG-E) /Silicon Glass (SiO2)

Simulating Silicon glass (response to environmental






Simulating G/GO/RGO- SiO2 module interfaceresponse to environmental stimuli

Simulating G-protein-G sandwich structuresponse to vibrations under enviro





Conclusions

• Graphene (G/GO/RGO/GNRs/TwG) models, characterizations and field propert

through LiveLink™ (for Excel,and for MATLAB) can be used for simulating grapresponses to environmental stimuli

• Van der Waals field forces potential (based on: DFT, Lennard-Jones, Kirchhoff, an

applied for molecular and quantum level interactions(electron-electron, phonon

phonon) can explain and simulate the G/GO/RGO-biosensing device continu

• The functionalized G-protein-G structures, simulated as self-assembled struduring iterations towards stabile configurations(DFT, vdW)

• Biological and environmental stimuli (thermal, electric, acoustic, chemical, etc) areby the functionalized graphene structures in continuum like models throughCOMSOL Multiphysics modules

Lacatus Presentation

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