Slides of my talk at IISc Bangalore on nanomechanics and finite element analysis for statics and dynamics of nanoscale structures such as carbon nanotube, graphene, ZnO nanotube and BN nano sheet.
Multiscale methods for next generation graphene based nanocomposites is proposed. This approach combines atomistic finite element method and classical continuum finite element method.
Eh4 energy harvesting due to random excitations and optimal designUniversity of Glasgow
This lecture is about vibration energy harvesting when both the excitation and the system have uncertainties. Two cases, namely, when the excitation is a random process and when the system parameters are described by random variables are described. Optimal design for both cases is discussed.
Dynamic stiffness and eigenvalues of nonlocal nano beams - new methods for dynamic analysis of nano-scale structures. This lecture gives a review and proposed new techniques.
Response of dynamic systems to harmonic excitation is discussed. Single degree of freedom systems are considered. For general damped multi degree of freedom systems, see my book Structural Dynamic Analysis with Generalized Damping Models: Analysis (e.g., in Amazon http://buff.ly/NqwHEE)
Multiscale methods for next generation graphene based nanocomposites is proposed. This approach combines atomistic finite element method and classical continuum finite element method.
Eh4 energy harvesting due to random excitations and optimal designUniversity of Glasgow
This lecture is about vibration energy harvesting when both the excitation and the system have uncertainties. Two cases, namely, when the excitation is a random process and when the system parameters are described by random variables are described. Optimal design for both cases is discussed.
Dynamic stiffness and eigenvalues of nonlocal nano beams - new methods for dynamic analysis of nano-scale structures. This lecture gives a review and proposed new techniques.
Response of dynamic systems to harmonic excitation is discussed. Single degree of freedom systems are considered. For general damped multi degree of freedom systems, see my book Structural Dynamic Analysis with Generalized Damping Models: Analysis (e.g., in Amazon http://buff.ly/NqwHEE)
Neutral Electronic Excitations: a Many-body approach to the optical absorptio...Claudio Attaccalite
Neutral Electronic Excitations: a Many-body approach to the optical absorption spectra.
Introduction to Bethe-Salpeter equation and linear response theory.
Toward an Improved Computational Strategy for Vibration-Proof Structures Equi...Alessandro Palmeri
This presentation has been delivered at the 15th World Conference on Earthquake Engineering in Lisbon (Portugal) on 28th September 2012, and shows some preliminary results on the dynamic analysis on non-linear viscoelastic structures.
Using blurred images to assess damage in bridge structures?Alessandro Palmeri
Faster trains and augmented traffic have significantly increased the number and amplitude of loading cycles experienced on a daily basis by composite steel-concrete bridges. This higher demand accelerates the occurrence of damage in the shear connectors between the two materials, which in turn can severely affect performance and reliability of these structures. The aim of this talk is to present the preliminary results of theoretical and experimental investigations undertaken to assess the feasibility of using the envelope of deflections and rotations induced by moving loads as a practical and cost-effective alternative to traditional methods of health monitoring for composite bridges. Both analytical and numerical formulations for this dynamic problem are presented and the results of a parametric study are discussed. A novel photogrammetric approach is also introduced, which allows identifying vibration patterns in civil engineering structures by analysing blurred targets in long-exposure digital images. The initial experimental validation of this approach is presented and further challenges are highlighted.
UCSD NANO 266 Quantum Mechanical Modelling of Materials and Nanostructures is a graduate class that provides students with a highly practical introduction to the application of first principles quantum mechanical simulations to model, understand and predict the properties of materials and nano-structures. The syllabus includes: a brief introduction to quantum mechanics and the Hartree-Fock and density functional theory (DFT) formulations; practical simulation considerations such as convergence, selection of the appropriate functional and parameters; interpretation of the results from simulations, including the limits of accuracy of each method. Several lab sessions provide students with hands-on experience in the conduct of simulations. A key aspect of the course is in the use of programming to facilitate calculations and analysis.
Neutral Electronic Excitations: a Many-body approach to the optical absorptio...Claudio Attaccalite
Neutral Electronic Excitations: a Many-body approach to the optical absorption spectra.
Introduction to Bethe-Salpeter equation and linear response theory.
Toward an Improved Computational Strategy for Vibration-Proof Structures Equi...Alessandro Palmeri
This presentation has been delivered at the 15th World Conference on Earthquake Engineering in Lisbon (Portugal) on 28th September 2012, and shows some preliminary results on the dynamic analysis on non-linear viscoelastic structures.
Using blurred images to assess damage in bridge structures?Alessandro Palmeri
Faster trains and augmented traffic have significantly increased the number and amplitude of loading cycles experienced on a daily basis by composite steel-concrete bridges. This higher demand accelerates the occurrence of damage in the shear connectors between the two materials, which in turn can severely affect performance and reliability of these structures. The aim of this talk is to present the preliminary results of theoretical and experimental investigations undertaken to assess the feasibility of using the envelope of deflections and rotations induced by moving loads as a practical and cost-effective alternative to traditional methods of health monitoring for composite bridges. Both analytical and numerical formulations for this dynamic problem are presented and the results of a parametric study are discussed. A novel photogrammetric approach is also introduced, which allows identifying vibration patterns in civil engineering structures by analysing blurred targets in long-exposure digital images. The initial experimental validation of this approach is presented and further challenges are highlighted.
UCSD NANO 266 Quantum Mechanical Modelling of Materials and Nanostructures is a graduate class that provides students with a highly practical introduction to the application of first principles quantum mechanical simulations to model, understand and predict the properties of materials and nano-structures. The syllabus includes: a brief introduction to quantum mechanics and the Hartree-Fock and density functional theory (DFT) formulations; practical simulation considerations such as convergence, selection of the appropriate functional and parameters; interpretation of the results from simulations, including the limits of accuracy of each method. Several lab sessions provide students with hands-on experience in the conduct of simulations. A key aspect of the course is in the use of programming to facilitate calculations and analysis.
Hidden gates in universe: Wormholes UCEN 2017 by Dr. Ali Ovgun
Gravity at UCEN 2017: Black holes and Cosmology, November 22, 23 and 24, 2017
The meeting take place at Universidad Central de Chile.
http://www2.udec.cl/~juoliva/gravatucen2017.html
In this second lecture, I will discuss how to calculate polarization in terms of Berry phase, how to include GW correction in the real-time dynamics and electron-hole interaction.
We present an ab-initio real-time based computational approach to nonlinear optical properties in Condensed Matter systems. The equation of mot ions, and in particular the coupling of the electrons with the external electric field, are derived from the Berry phase formulation of the dynamical polarization. The zero-field Hamiltonian includes crystal local field effects, the renormalization of the independent particle energy levels by correlation and excitonic effects within the screened Hartree- Fock self-energy operator. The approach is validated by calculating the second-harmonic generation of SiC and AlAs bulk semiconductors : an excellent agreement is obtained with existing ab-initio calculations from response theory in frequency domain . We finally show applications to the second-harmonic generation of CdTe the third-harmonic generation of Si.
Reference :
Real-time approach to the optical properties of solids and nanostructures : Time-dependent Bethe-alpeter equation Phys. Rev. B 84, 245110 (2011)
Nonlinear optics from ab-initio by means of the dynamical Berry-phase
C. Attaccalite and M. Gruning Phys. Rev. B 88 (23), 235113 (2013)
A seminar presented in "CompFlu16" at IIIT Hyderabad in December 2016 on homogeneous nucleation kinetics in anisotropic liquids using a Landau-de Gennes field theoretic study.
This dissertation investigates various aspects of helimagnets. Helimagnets are magnets with spins aligned in helical order at low temperatures. It exists in materials of crystal structure lacking the spatial inversion symmetry. The helical order is due to the Dzyaloshinskii-Moriya (DM) mechanism. Examples of helimagnets include MnSi, FeGe and Fe<sub>1-<italic>x</italic></sub>Co<sub><itaic>x</italic></sub>Si. A field theory appropriate for such magnets is used to derive the phase diagram in a mean-field approximation. The helical phase, the conical phase, the columnar phase and the non-Fermi-liquid (NFL) region in the paramagnetic phase are discussed. It is shown that the orientation of the helical vector along an external magnetic field within the conical phase occurs via two distinct phase transitions. The columnar phase, believed to be a Skyrmion lattice, is found to exist as Abrikosov Skyrmions near the helimagnetic phase boundary, and the core-to-core distance is estimated. The Goldstone modes that result from the long-range order in the various phases are determined, and their consequences for electronic properties, in particular, the specific heat, single-particle relaxation rate and the electrical conductivity, are derived. In addition, Skyrmion gases and lattices in helimagnets are studied, and the size of a Skyrmion in various phases is estimated. For isolated Skyrmions, the long distance tail is related to the magnetization correlation functions and exhibits power-law decay if the phase spontaneously breaks a continuous symmetry, but decays exponentially otherwise. The size of a Skyrmion is found to depend on a number of length scales. These length scales are related to the strength of DM interaction, the temperature, and the external magnetic field.
UCSD NANO 266 Quantum Mechanical Modelling of Materials and Nanostructures is a graduate class that provides students with a highly practical introduction to the application of first principles quantum mechanical simulations to model, understand and predict the properties of materials and nano-structures. The syllabus includes: a brief introduction to quantum mechanics and the Hartree-Fock and density functional theory (DFT) formulations; practical simulation considerations such as convergence, selection of the appropriate functional and parameters; interpretation of the results from simulations, including the limits of accuracy of each method. Several lab sessions provide students with hands-on experience in the conduct of simulations. A key aspect of the course is in the use of programming to facilitate calculations and analysis.
From the Egyptian, Roman to the Victorian era, important engineering structures were built "solid" for strength and durability. Although many such structures have passed the test of time and therefore validate the underlying design philosophy, they may not always represent the most efficient way of utilising materials. Due to the unprecedented pressure on sustainability and global focus on net-zero, using less material for future engineering structures is mandatory. The rise of 3D printing technology provides a timely solution towards creating "hollow" or "porous" structural members, which have the potential to utilise lesser materials compared to their equivalent solid counterparts. However, the mechanical behaviour of such hollow structures must be understood well and subsequently. They need to be designed carefully to withstand static and dynamic loads to be experienced during their lifetime. This talk will outline some recent results from my group towards understanding the mechanics of lattice structures. New results on equivalent elastic properties, buckling and wave propagation will be discussed.
Homogeneous dynamic characteristics of damped 2 d elastic latticesUniversity of Glasgow
Lattice materials are characterised by their equivalent elastic moduli for analysing mechanical properties of the microstructures. The values of the elastic moduli under static forcing condition are primarily dependent on the geometric properties of the constituent unit cell and the mechanical properties of the intrinsic material. Under a static forcing condition, the equivalent elastic moduli (such as Young's modulus) are always positive. Poisson’s ratio can be positive or negative, depending only on the geometry of the lattice (e.g., re-entrant lattices have negative Poisson’s ratio). When dynamic forcing is considered, the equivalent elastic moduli become functions of the applied frequency and can become negative at certain frequency values. This paper, for the first time, explicitly demonstrates the occurrence of negative equivalent Young's modulus in lattice materials. In addition, we show the reversal of Poisson’s ratio. Above certain frequency values, a regular lattice can have negative Poisson’s ratio, while a re-entrant lattice can have a positive Poisson’s ratio. Using a titanium-alloy hexagonal lattice metastructure, it is shown that the real part of experimentally measured in-plane Young's modulus becomes negative under a dynamic environment as well as the reversal of the real part of the Poisson’s ratio. In fact, we show that the onset of negative Young's modulus and Poisson’s ratio reversal in lattice materials can be precisely determined by capturing the sub-wavelength scale dynamics of the system. Experimental confirmation of the negative Young's moduli and Poisson’s ratio reversal together with the onset of the same as a function of frequency provide the necessary physical insights and confidence for its potential exploitation in various multi-functional structural systems and devices across different length scales.
Special Plenary Lecture at the International Conference on VIBRATION ENGINEERING AND TECHNOLOGY OF MACHINERY (VETOMAC), Lisbon, Portugal, September 10 - 13, 2018
http://www.conf.pt/index.php/v-speakers
Propagation of uncertainties in complex engineering dynamical systems is receiving increasing attention. When uncertainties are taken into account, the equations of motion of discretised dynamical systems can be expressed by coupled ordinary differential equations with stochastic coefficients. The computational cost for the solution of such a system mainly depends on the number of degrees of freedom and number of random variables. Among various numerical methods developed for such systems, the polynomial chaos based Galerkin projection approach shows significant promise because it is more accurate compared to the classical perturbation based methods and computationally more efficient compared to the Monte Carlo simulation based methods. However, the computational cost increases significantly with the number of random variables and the results tend to become less accurate for a longer length of time. In this talk novel approaches will be discussed to address these issues. Reduced-order Galerkin projection schemes in the frequency domain will be discussed to address the problem of a large number of random variables. Practical examples will be given to illustrate the application of the proposed Galerkin projection techniques.
This talk is about the analysis of nonlinear energy harvesters. A particular example of an inverted beam harvester proposed by our group has been discussed in details.
Dynamic Homogenisation of randomly irregular viscoelastic metamaterialsUniversity of Glasgow
An analytical framework is developed for investigating the effect of viscoelasticity on irregular hexagonal lattices. At room temperature, many polymers are found to be near their glass temperature. Elastic moduli of honeycombs made of such materials are not constant, but changes in the time or frequency domain. Thus consideration of viscoelastic properties is essential for such honeycombs. Irregularity in lattice structures being inevitable from a practical point of view, analysis of the compound effect considering both irregularity and viscoelasticity is crucial for such structural forms. On the basis of a mechanics-based bottom-up approach, computationally efficient closed-form formulae are derived in the frequency domain. The spatially correlated structural and material attributes are obtained based on Karhunen-Lo\`{e}ve expansion, which is integrated with the developed analytical approach to quantify the viscoelastic effect for irregular lattices. Consideration of such spatially correlated behaviour can simulate the practical stochastic system more closely. Two Young's moduli and shear modulus are found to be dependent on the viscoelastic parameters, while the two in-plane Poisson's ratios are found to be independent of viscoelastic parameters. Results are presented in both deterministic and stochastic regime, wherein it is observed that the elastic moduli are significantly amplified in the frequency domain. The response bounds are quantified considering two different forms of irregularity, randomly inhomogeneous irregularity and randomly homogeneous irregularity. The computationally efficient analytical approach presented in this study can be quite attractive for practical purposes to analyse and design lattices with predominantly viscoelastic behaviour along with consideration of structural and material irregularity.
Transient response of delaminated composite shell subjected to low velocity o...University of Glasgow
Transient dynamic response of delaminated composite shell subjected to low velocity oblique impact - a finite element method is proposed and new results are discussed
Finite element modelling of nonlocal dynamic systems, Modal analysis of nonlocal dynamical systems, Dynamics of damped nonlocal systems, Numerical illustrations
2. Where is Swansea?
London – UK Capital
Less than three hours
by car or train
(192 miles)
Wales
Swansea Cardiff - Welsh Capital
Less than an hour away
by car or train
4. Swansea University
• 29th UK university to
be established
• King George V laid the
foundation stone of the
University in July 1920
• Now over 12,500
students - 1,800
international
5. Overview
Ø Introduction
Ø Atomistic finite element method
Ø Carbon nanotubes: static and dynamic analysis, buckling
Ø Fullerenes: vibration spectra
Ø Graphene: static and dynamic analysis, composites
Ø Nanobio sensors: vibrating nanotube and graphene based
mass sensor
Ø DNA mechanics
Ø Conclusions
6. Research Areas
u Atomistic finite element method
u Nonlocal continuum mechanics for nanoscale objects
u Nanoscale bio sensors
u Uncertainty quantification in modelling and simulation
u Dynamic analysis of complex structures
u Vibration energy harvesting
7. Collaborators
u Prof F Scarpa (University of Bristol)
u Dr R Chowdhury, Dr C Wang, Dr A Gil, Prof P Rees
(Swansea University).
u Dr T Murmu, Prof M McCarthy (University of Limerick)
Acknowledgements
9. Can we use continuum mechanics at the
nanoslace?
u What about the
“holes”?
u Can we have an
“equivalent” continuum
model with “correct”
properties?
u How defects can be
taken into account ?
10. Which Young's modulus?
Effective Longitudinal Surface
F F F
Y11 = 2 Y11 = s
Y11 =
πR ε11 2πRd ε11 2πRε11
12. Yakobson’s paradox
(Wang CY, Zhang LC, 2008. Nanotechnology 19, 075705)
(Huang Y, Wu J, Hwang K C, 2006. Phys. Rev. B 74, 245413)
13. Atomistic finite element method
u Atomic bonds are represented by beam elements
u Beam properties are obtained by energy balance
Utotal = Ur +Uθ +Uτ 1 EA
U axial = K axial (ΔL) 2 = (ΔL) 2
2 2L
1 GJ
U torsion = K torsion (Δβ ) 2 = (Δβ )
1 2 1 2 1 2 2 2L
Ur = kr ( Δr ) Uθ = kθ ( Δθ ) Uτ = kτ ( Δφ )
2 2 2 1 EI 4 + Φ
U bending = K bending (2α ) 2 = (2α ) 2
2 2L 1+ Φ
Scarpa, F. and Adhikari, S., "A mechanical equivalence for the Poisson's ratio and thickness of C-C bonds in single wall
carbon nanotubes", Journal of Physics D: Applied Physics, 41 (2008) 085306
14. Atomistic finite element method
u All parameters of the beam can be obtained in closed-form:
4kr L 32kτ L
E= , G=
πd2 πd4
3kr d 4 ( 6 +12ν + 6ν 2 )
Φ=
32kτ L2 ( 7 +12ν + 4ν 2 )
kr d 2 4Α + Β kτ
kθ = d<2 6
16 Α + Β kr
Α = 112L2 kτ +192L2 kτ ν + 64L2 kτ ν 2
Β = 9kr d 4 +18kr d 4ν + 9kr d 4ν 2
Scarpa, F. and Adhikari, S., "A mechanical equivalence for the Poisson's ratio and thickness of C-C bonds in single wall
carbon nanotubes", Journal of Physics D: Applied Physics, 41 (2008) 085306
15. Atomistic Structural Mechanics
For space frames:
[K ] {u} = {f } [K] à stiffness matrix
{u} à nodal displacement vector
{f} à nodal force vector
(Weaver Jr., W. and Gere, J.M., 1990. Matrix Analysis of
Framed Structures. (third ed.),, Van Nostrand Reinhold, New
York)
16. Atomistic FE – bending deformation of
SWCNTs
(F Scarpa and S Adhikari, 2008. J. Phys. D: App. Phys., 41, 085306)
17. Atomistic FE – bending deformation of
SWCNTs bundles
Similarity between hexagonal
SWCNT packing bundle and
structural idealization for wing boxes
Polar moment of inertia for each CNT:
4 4
π ⎡⎛d ⎞ ⎛ d ⎞ ⎤
I c = ⎢⎜ R + ⎟ − ⎜ R − ⎟ ⎥ (1)
4 ⎢⎝
⎣ 2 ⎠ ⎝ 2 ⎠ ⎥
⎦
Polar moment of inertia for hexagonal packing:
2
⎛ ⎛ l 02 ⎞ ⎞
I hex = 4⎜ I c + ⎜ 3 ⎟ Ac ⎟ + 3I c
⎜ 2 ⎟ (2)
⎜ ⎝ ⎠ ⎟
⎝ ⎠
⎡ 20 3πR 3 d 7 3πRd 3 64 3πR 2 tVdW d 16 3πRtVdW d ⎤
2
Y f = Y ⎢ 4
+ 4
+ 4
+ 4 ⎥
Flexural modulus of the nanbundle: ⎢ 3(2 R + tVdW ) 33(2 R + tVdW ) 11(2R + tVdW ) 11(2R + tVdW ) ⎥
⎣ ⎦
I hex
Yf = Y (3)
Ih (F Scarpa and S Adhikari, 2008. J. Phys. D: App. Phys., 41, 085306)
18. Atomistic FE – bending deformation of
SWCNTs bundles
(F Scarpa and S Adhikari, 2008. J. Phys. D: App. Phys., 41, 085306)
19. Buckling of Carbon nanotubes
(a) Molecular dynamics
(b) Hyperplastic atomistic FE (Ogden
strain energy density function )
Comparison of buckling
mechanisms in a (5,5) SWCNT
with 5.0 nm length. Flores, E. I. S., Adhikari, S., Friswell, M. I. and Scarpa, F., "Hyperelastic axial
buckling of single wall carbon nanotubes", Physica E: Low-dimensional
Systems and Nanostructures, 44[2] (2011), pp. 525-529.
20. Carbon nanotubes with defects
u We are interested in the changes in the mechanical
properties
Scarpa, F., Adhikari, S. and Wang, C. Y., "Mechanical properties of non
reconstructed defective single wall carbon nanotubes", Journal of Physics D:
Applied Physics, 42 (2009) 142002
!
21. Carbon nanotubes with defects
(a) Ratio between mean of axial Young’s modulus and pristine stiffness and (b)
between standard deviation of the Young’s modulus against pristine Young’s
modulus for armchair (n,n). Pristine Young’s modulus Y0: 2.9, 1.36, 0.91, 0.67
TPa for a thickness d = 0.084 nm. ● = 2 % NRV; ■ = 1.5 % NRV; ▲= 1 % NRV;
♦= 0.5 % NRV
23. Vibration spectra of fullerene family
The variation of the first natural frequency across the
the complete range of fullerenes. The 8 spherical
type of fullerenes include C60 , C80 , C180 , C60 ,
C240 , C260 , C320 , C500 , C720
and the 8 ellipsoidal (or non-spherical) type of
fullerenes include C20 , C30 , C40 , C50 , C70 , C90 ,
C100 and C540 (fullerenes are not drawn in scale).
Adhikari, S. and Chowdhury, R., "Vibration spectra of fullerene family", Physics
Letters A, 375[22] (2011), pp. 1276-1280.
27. Atomistic FE – in-plane SLGS
(F Scarpa, S Adhikari, A S Phani, 2009. Nanotechnology 20, 065709)
28. Atomistic FE vs Continuum – SLGS
Circular SLGS (R = 9: 5 nm) Deformation of rectangular SLGS
under central loading. Distribution (15.1 x 13.03 nm2) under central
of equivalent membrane stresses. loading.
Scarpa, F., Adhikari, S., Gil, A. J. and Remillat, C., "The bending of single layer graphene
sheets: Lattice versus continuum approach", Nanotechnology, 21[12] (2010), pp. 125702:1-9.
29. Axtomistic FE vs Continuum – SLGS
35
Lattice R = 2.5 nm 35
Lattice a = 3.88 nm
30 Continuum R = 2.5 nm Continuum a = 3.88 nm
Lattice R = 5.0 nm 30 Lattice a = 5.0 nm
Continuum R = 5.0 nm Continuum a = 5.0 nm
25
25 Lattice a = 15.1 nm
Lattice R = 9.5 nm Continuum a = 15.1 nm
20 Continuum R = 9.5 nm Eq. (18)
F a b/Y/d3
FR2/Y/d3
20
Eq. (17)
15 15
10 10
5 5
0 0
0 0.5 1 1.5 2 2.5 3 0 0.5 1 1.5 2
w/d w/d
Comparison of the nondimensional force vs. nondimensional out-of-plane displacement for
circular and rectangular lattice and continuum SLGS.
30. Analytical approach for SLGS –
honeycomb structure
C-C bonds deform under stretching and hinging
8kτ
Kh = Hinging constant related to thickness d
d2
Applying averaging of stretching and
hinging deformation over unit cell:
4 3k r K h 4 3k r K h
E1 = E2 =
3d (k r + 3K h ) 3d (k r + 3K h )
1 − K h kr 3K h k r
ν 21 = ν 12 = G12 =
1 + 3 K h kr 3d (k r + K h )
• Isotropic for “infinite” graphene sheet
• Orthotropic for finite size graphene
and considering edge effects
F Scarpa, S Adhikari, A S Phani, 2009. Nanotechnology 20, 065709
31. Analytical approach for SLGS –
honeycomb structure
Unit cell made by rods withstanding axial and
bending deformation
4 Lk r Equivalent Young’s modulus for
Ya −f = axial members
πd s2
16kθ Equivalent Young’s modulus for
Yg − n =
πLd b2 axial members
A Rigidity matrix is obtained using a lattice
continuum modelling of space frames à
equivalence with plane stress formulation for a
plane sheet:
1 4 3 1
E= (
k r L2 + 12 kθ ) ν =
d max 9 L2
3
F Scarpa, S Adhikari, A S Phani, 2009. Nanotechnology 20, 065709
(L Kollár and I Hegedús. Analysis and design of space frames by the Continuum Method. Developments in Civil Engineering, 10.
Elsevier, Amsterdam, 1985)
32. Atomistic FE – Bilayer Graphene
• Equivalent to structural “sandwich” beams
• C-C bonds in graphene layers represented with
classical equivalent beam models
• “Core” represented by Lennard-Jones potential
interactions:
rmin = 0.383 nm
ε = 2.39 meV
Ef =0.5 TPa (I.W. Frank, D.M. Tanenbaum, A.M. van der Zande,
P.L. McEuen, J. Vac. Sci. Technol. B 25 (2007) 2558)
Scarpa, F., Adhikari, S. and Chowdhury, R., "The transverse elasticity of bilayer
graphene", Physics Letters A, 374[19-20] (2010), pp. 2053-2057.
33. Mechanical vibration of SLGS
Lumped mass matrix:
Minimisation of the Hamiltonian for the ith mode:
Comparison against Molecular Mechanics
model based on the eigenvalue analysis of
the system Hessian matrix
Scarpa, F., Chowdhury, R., Kam, K., Adhikari, S. and Ruzzene, M., "Wave propagation in graphene nanoribbons", Nanoscale Research
Letters, 6 (2011), pp. 430:1-10.
Chowdhury, R., Adhikari, S., Scarpa, F. and Friswell, M. I., "Transverse vibration of single layer graphene sheets", Journal of Physics D:
Applied Physics, 44[20] (2011), pp. 205401:1-11.
34. Mechanical vibration of SLGS
• (8,0) nanoribbons with different lengths
• Errors between 2 and 3 %
• Average thickness d = 0.077 nm
35. Graphene composites
Polymer Matrix
Graphene sheet
van der Waals interaction
250
Armchair GRP2
Zigzag GRP4
200
150
(GHz)
1
100
50
0
0 5 10 15 20
Length (nm) Chandra, Y., Chowdhury, R., Scarpa, F., Adhikari, S. and Seinz, J.,
"Multiscale modeling on dynamic behaviour of graphene based
composites", Materials Science and Engineering B, in press.
37. Vibration based mass sensor: CNT
Point mass Distributed mass
Chowdhury, R., Adhikari, S. and Mitchell, J., "Vibrating carbon
nanotube based bio-sensors", Physica E: Low-dimensional Adhikari, S. and Chowdhury, R., "The calibration of carbon
Systems and Nanostructures, 42[2] (2009), pp. 104-109. nanotube based bio-nano sensors", Journal of Applied Physics,
107[12] (2010), pp. 124322:1-8
38. Vibration based mass sensor: CNT
The equation of motion of free-vibration:
The resonance frequencies:
The Mode shapes:
We use energy principles to obtain the frequency shift due to the
added mass.
39. Vibration based mass sensor: CNT
Natural frequency with the added mass:
Identification of the added mass
40. Vibration based mass sensor: CNT
Mass of a nano object can be detected from the frequency shift Δf
Adhikari, S. and Chowdhury, R., "The calibration of carbon nanotube based
bio-nano sensors", Journal of Applied Physics, 107[12] (2010), pp.
124322:1-8
41. Vibration based mass sensor: CNT
Mass of a nano object can be detected from the frequency shift Δf
0.45
0.4 Molecular mechanics
Exact solution
0.35 Calibration constant based approach
AL
0.3
Normalized added mass: M /
0.25
0.2
0.15
CNT with deoxythymidine 0.1
0.05
Adhikari, S. and Chowdhury, R., "The calibration of carbon nanotube based 0
0 0.05 0.1 0.15 0.2 0.25 0.3 0.35 0.4
bio-nano sensors", Journal of Applied Physics, 107[12] (2010), pp. Relative frequency shift: f / f
124322:1-8
n0
42. Vibration based mass sensor: Graphene
Vibrating graphene sheets can be used as sensors with different
mass arrangements
44. Vibration based mass sensor: Graphene
Vibrating graphene sheets can be used as sensors with different
mass arrangements
1
edge
Fixed Molecular mechanics
0.9 Proposed approach
Normalized added mass: µ = M / ( ab)
0.8
0.7
0.6
0.5
0.4
SLGS with adenosine 0.3
0.2
0.1
0
0 0.1 0.2 0.3 0.4 0.5 0.6
Relative frequency shift: f / f0
45. Boron Nitride Nanotube and Nanosheets
Title of
presentation
Click to edit subtitle style
46. Axial vibration of BNNT
(a)
(a) Axial vibration and its
associated frequency of (b)
zigzag and (c) armchair
BNNTs given by the MM
simulations (discrete dots)
and a column model with
Young’s modulus 1TPa
!
(solid lines). Chowdhury, R., Wang, C. W., Adhikari, S. and Scarpa, F., "Vibration and symmetry-breaking
of boron nitride nanotubes", Nanotechnology, 21[36] (2010), pp. 365702:1-9.
47. Torsional vibration of BNNT
(a)
(a) Torsional vibration and its
associated frequency of (b) zigzag
and (c) armchair BNNTs given by
the MM simulations (discrete dots)
and a column model with shear
modulus 0.41TPa (solid lines).
!
Chowdhury, R., Wang, C. W., Adhikari, S. and Scarpa, F., "Vibration and symmetry-breaking
of boron nitride nanotubes", Nanotechnology, 21[36] (2010), pp. 365702:1-9.
48. Optimised shape of BNNT
(a)
(d)
Optimized configuration
(b) of armchair BNNTs: (a)
(3, 3), (b) (4,4) and (c)
(6,6) with the aspect
ratio 15, and (d) short
(c)
(6, 6) with the aspect
ratio 2.
49. Mechanical property of BN Sheets
Example of armchair (4, 0) BN sheet.
Boron atoms are in red, nitrogen
atoms are in green. Boldrin, L., Scarpa, F., Chowdhury, R., Adhikari, S. and Ruzzene, M., "Effective mechanical
properties of hexagonal boron nitride nanosheets", Nanotechnology, 22[50] (2011), pp.
505702:1-7.
51. Atomistic FE of DNA
From protein data bank file to ANSYS input file – a new code for
automatic translation
52. Atomistic FE of DNA
Material properties of the beams are obtained depending on the
nature of the bonds
Mode 6 (MM:111.696; FE 112.71 GHz)
Mode 3 (MM:33.679; FE 38.768 GHz)
53. Conclusions
Ø Atomistic finite element method is developed for general
nanosalce structures:
§ Carbon nanotube
§ Fullerenes
§ Graphene
§ Nanoscale bio sensors
Ø Programs have been written to convert pdb files to Finite Element
geometry file and material properties
Ø Encouraging results compared to MM simulation were obtained
Ø Future: nonlinearity, large-scale problems such as proteins &
nanocomposites, molecular dynamic simulations, experimental
validation
54. References
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hexagonal boron nitride nanosheets", Nanotechnology, 22[50] (2011), pp. 505702:1-7.
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system", Journal of Applied Physics, 110[8] (2011), pp. 084316:1-8.
4. Flores, E. I. S., Adhikari, S., Friswell, M. I. and Scarpa, F., "Hyperelastic axial buckling of single wall carbon
nanotubes", Physica E: Low-dimensional Systems and Nanostructures, 44[2] (2011), pp. 525-529.
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6. Chandra, Y., Chowdhury, R., Adhikari, S. and Scarpa, F., "Elastic instability of bilayer graphene using atomistic
finite element", Physica E: Low-dimensional Systems and Nanostructures, 44[1] (2011), pp. 12-16.
7. Scarpa, F., Chowdhury, R., Kam, K., Adhikari, S. and Ruzzene, M., "Wave propagation in graphene
nanoribbons", Nanoscale Research Letters, 6 (2011), pp. 430:1-10.
8. Chowdhury, R. and Adhikari, S., "Boron nitride nanotubes as zeptogram-scale bio-nano sensors: Theoretical
investigations", IEEE Transactions on Nanotechnology, 10[4] (2011), pp. 659-667.
9. Chandra, Y., Chowdhury, R., Scarpa, F. and Adhikari, S., "Vibrational characteristics of bilayer graphene
sheets", Thin Solid Films, 519[18] (2011), pp. 6026-6032.
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55. References
11. Murmu, T., Adhikari, S. and Wang, C. W., "Torsional vibration of carbon nanotube-buckyball systems based on
nonlocal elasticity theory", Physica E: Low-dimensional Systems and Nanostructures, 43[6] (2011), pp.
1276-1280.
12. Wang, C. W. and Adhikari, S., "ZnO-CNT composite nanowires as nanoresonators", Physics Letters A, 375[22]
(2011), pp. 2171-2175.
13. Chowdhury, R., Adhikari, S., Scarpa, F. and Friswell, M. I., "Transverse vibration of single layer graphene
sheets", Journal of Physics D: Applied Physics, 44[20] (2011), pp. 205401:1-11.
14. Scarpa, F., Chowdhury, R., and Adhikari, S., "Thickness and in-plane elasticity of Graphane", Physics Letters
A, 375[20] (2011), pp. 2071-2074.
15. Wang, C. W., Murmu, T. and Adhikari, S., "Mechanisms of nonlocal effect on the vibration of nanoplates",
Applied Physics Letters, 98[15] (2011), pp. 153101:1-3.
16. Murmu, T. and Adhikari, S., "Nonlocal vibration of carbon nanotubes with attached buckyballs at tip",
Mechanics Research Communications, 38[1] (2011), pp. 62-67.
17. Chowdhury, R., Adhikari, S. and Scarpa, F., "Vibrational analysis of ZnO nanotubes: A molecular mechanics
approach", Applied Physics A, 102[2] (2011), pp. 301-308.
18. Chowdhury, R., Adhikari, S., Rees, P., Scarpa, F., and Wilks, S.P., "Graphene based bio-sensor using
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19. Murmu, T. and Adhikari, S., "Axial instability of double-nanobeam-systems", Physics Letters A, 375[3] (2011),
pp. 601-608.
20. Flores, E. I. S., Adhikari, S., Friswell, M. I. and F. Scarpa, "Hyperelastic finite element model for single wall
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56. References
21. Murmu, T. and Adhikari, S., "Scale-dependent vibration analysis of prestressed carbon nanotubes undergoing
rotation", Journal of Applied Physics, 108[12] (2010), pp. 123507:1-7.
22. Scarpa, F., Adhikari, S. and Phani, A. Srikanth, "Auxeticity in single layer graphene sheets", International
Journal of Novel Materials, 1[2] (2010), pp. 39-43.
23. Murmu, T. and Adhikari, S., "Nonlocal effects in the longitudinal vibration of double-nanorod systems", Physica
E: Low-dimensional Systems and Nanostructures, 43[1] (2010), pp. 415-422.
24. Murmu, T. and Adhikari, S., "Nonlocal transverse vibration of double-nanobeam-systems", Journal Applied
Physics, 108[8] (2010), pp. 083514:1-9.
25. Scarpa, F., Peng, H. X., Boldri, L., Remillat, C. D. L., Adhikari, S., "Coupled thermo-mechanics of single-wall
carbon nanotubes", Applied Physics Letters, 97[15] (2010), pp. 151903:1-3.
26. Chowdhury, R., Adhikari, S., Rees, P., "Optical properties of silicon doped ZnO", Physica B: Condensed
Matter, 405[23] (2010), pp. 4763-4767.
27. Chowdhury, R., Wang, C. W., Adhikari, S. and Scarpa, F., "Vibration and symmetry-breaking of boron nitride
nanotubes", Nanotechnology, 21[36] (2010), pp. 365702:1-9.
28. Wang, C. Y., Zhao, Y., Adhikari, S. and Feng, Y. T., "Vibration of axially strained triple-wall carbon nanotubes",
Journal of Computational and Theoretical Nanoscience, 7[11] (2010), pp. 2176-2185.
29. Adhikari, S. and Chowdhury, R., "The calibration of carbon nanotube based bio-nano sensors", Journal of
Applied Physics, 107[12] (2010), pp. 124322:1-8.
30. Chowdhury, R., Wang, C. Y., Adhikari, S., and Tong, F. M., "Sliding oscillations of multiwall carbon nanotubes",
Physica E: Low-dimensional Systems and Nanostructures, 42[9] (2010), pp. 2295-2300.
57. References
31. Chowdhury, R., Adhikari, S., Wang, C. W. and Scarpa, F., "A molecular mechanics approach for the vibration
of single walled carbon nanotubes", Computational Materials Science, 48[4] (2010), pp. 730-735.
32. Wang, C. Y., Li, C. F., and Adhikari, S., "Axisymmetric vibration of singlewall carbon nanotubes in water",
Physics Letters A, 374[24] (2010), pp. 2467-2474.
33. Chowdhury, R., Adhikari, S. and Scarpa, F., "Elasticity and piezoelectricity of zinc oxide nanostructure",
Physica E: Low-dimensional Systems and Nanostructures, 42[8] (2010), pp. 2036-2040.
34. Gil, A. J., Adhikari, S., Scarpa, F., and Bonet, J., "The formation of wrinkles in single layer graphene sheets
under nanoindentation", Journal of Physics: Condensed Matter, 22[14] (2010), pp. 145302:1-6.
35. Scarpa, F., Adhikari, S. and Chowdhury, R., "The transverse elasticity of bilayer graphene", Physics Letters A,
374[19-20] (2010), pp. 2053-2057.
36. Scarpa, F., Adhikari, S., Gil, A. J. and Remillat, C., "The bending of single layer graphene sheets: Lattice
versus continuum approach", Nanotechnology, 21[12] (2010), pp. 125702:1-9.
37. Chowdhury, R., Rees, P., Adhikari, S., Scarpa, F., and Wilks, S.P., "Electronic structures of silicon doped ZnO",
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38. Scarpa, F., Adhikari, S. and Wang, C. Y., "Nanocomposites with auxetic nanotubes", International Journal of
Smart and Nanomaterials, 1[2] (2010), pp. 83-94.
39. Chowdhury, R., Wang, C. Y. and Adhikari, S., "Low-frequency vibration of multiwall carbon nanotubes with
heterogeneous boundaries", Journal of Physics D: Applied Physics, 43[11] (2010), pp. 085405:1-8.
40. Chowdhury, R., Adhikari, S. and Mitchell, J., "Vibrating carbon nanotube based bio-sensors", Physica E: Low-
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58. References
41. Scarpa, F., Adhikari, S. and Wang, C. Y., "Mechanical properties of non reconstructed defective single wall
carbon nanotubes", Journal of Physics D: Applied Physics, 42 (2009) 142002 (6pp).
42. Wang, C. Y., Li, C. F., and Adhikari, S., "Dynamic behaviors of microtubules in cytosol", Journal of
Biomechanics, 42[9] (2009), pp. 1270-1274.
43. Tong, F. M., Wang, C. Y., and Adhikari, S., "Axial buckling of multiwall carbon nanotubes with heterogeneous
boundary conditions", Journal of Applied Physics, 105 (2009), pp. 094325:1-7.
44. Scarpa, F., Adhikari, S. and Phani, A. Srikanth, "Effective mechanical properties of single graphene sheets",
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45. Scarpa, F. and Adhikari, S., "Uncertainty modelling of carbon nanotube terahertz oscillators", Journal of Non-
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46. Scarpa, F. and Adhikari, S., "A mechanical equivalence for the Poisson's ratio and thickness of C-C bonds in
single wall carbon nanotubes", Journal of Physics D: Applied Physics, 41 (2008) 085306 (5pp).