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Finite element approach to simulate calcium-silicate-hydrate (C-S-H)

Presentation · June 2017

DOI: 10.13140/RG.2.2.30938.90563

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Carlos Felipe Guzmán Erick I. Saavedra Flores

University of Santiago, Chile University of Santiago, Chile
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Finite element approach to simulate
calcium-silicate-hydrate (C-S-H)

Carlos Felipe Guzmán, Erick I. Saavedra Flores,

Juan Carlos Pina, Sergio Yáñez

Civil engineering department

Universidad de Santiago de Chile
cf.guzman@usach.cl

June 14, 2017

 Presentation contents

Introduction

Numerical tools

Simulations

Conclusions

2
 Presentation contents

Introduction
Concrete hierarchy
Calcium-Silicate-Hydrate structure
Motivations

Numerical tools

Simulations

Conclusions

3
Concrete hierarchy

(Sun et al. 2013)

4
 Concrete hierarchy

(Sun et al. 2013)

Concrete properties relies on atomistic simulations

4
 Calcium-Silicate-Hydrate structure

I Amorphous (gel)
I Several different proposals
I Tobermorite 11 Å

(Hamid 1981)

5
 Motivations: Carbon nanotubes

Li and Chou (2003) approach

SWCNT MWCNT

6
 Motivations: DNA molecule

Molecular dynamics Finite element method

(Adhikari et al. 2014)

7
Motivations: multi-scale

(Han et al. 2011)

8
Motivations: multi-scale

(Han et al. 2011) (Eftekhari and Mohammadi 2016)

8
 Presentation contents

Introduction

Numerical tools
Atomic interactions
Structural methodology

Simulations

Conclusions

9
 Atomic interactions

Force potential
~f = m~a, f = ∇U

10
 Atomic interactions

Force potential
~f = m~a, f = ∇U

Interatomic
I Pairs (van der Waals)
I Electrostatic (Coulomb)
I etc.

10
 Atomic interactions

Force potential
~f = m~a, f = ∇U

Interatomic Intramolecular (covalent)

I Pairs (van der Waals) I Stretching
I Electrostatic (Coulomb) I Bending
I etc. I Torsion

10
 Atomic interactions

Force potential
~f = m~a, f = ∇U

Interatomic Intramolecular (covalent)

I Pairs (van der Waals) I Stretching
I Electrostatic (Coulomb) I Bending
I etc. I Torsion
X X X X X
U= Ustretch + Ubend + Utorsion + Uelectro + UvdW

10
 Intramolecular potentials

Stretching

kstretch 2
Ustretch = (r − r0 )
2

11
 Intramolecular potentials

Stretching Bending

kstretch 2
Ustretch = (r − r0 )
2
2
Ubend = kbending (θ − θ0 )

11
 Intramolecular potentials

Stretching Bending Torsion

kstretch 2
Ustretch = (r − r0 )
2
2
Ubend = kbending (θ − θ0 )
Utorsion = ktorsion (1 + d cos φ)

Based on Adhikari et al. (2014)

11
 Structural methodology
Hypothesis (Li and Chou 2003)
UMD = UFEM

12
 Structural methodology
Hypothesis (Li and Chou 2003)
UMD = UFEM

Stretching

1 EA 2
Ustretch = (∆L)
2 L

12
 Structural methodology
Hypothesis (Li and Chou 2003)
UMD = UFEM

Stretching Bending

1 EA 2
Ustretch = (∆L)
2 L

1 EI 2
Ubend = (2α)
2 L

12
 Structural methodology
Hypothesis (Li and Chou 2003)
UMD = UFEM

Stretching Bending Torsion

1 EA 2
Ustretch = (∆L)
2 L

1 EI 2 1 GJ 2
Ubend = (2α) Utorsion = (∆β)
2 L 2 L

Based on Adhikari et al. (2014)

12
 Structural methodology
Hypothesis (Li and Chou 2003)
UMD = UFEM

EA EI GJ
kstretch = ; kbending = ; ktorsion =
L L L

13
 Structural methodology
Hypothesis (Li and Chou 2003)
UMD = UFEM

EA EI GJ
kstretch = ; kbending = ; ktorsion =
L L L

Van der Waals forces

I Spring-beam.
I Linear Lennard-Jones (1924)
potential.
I Relevant for certain structures.

(Martini 2009) 13
 Presentation contents

Introduction

Numerical tools

Simulations

Conclusions

14
 Cellulose modeling

Molecular dynamics Finite elements

Molecular structure retrieved from Eftekhari and Mohammadi (2016)

15
 CSH modeling

I Software: ANSYS R Academic

fixed Research, Release 16.1 (2015)

I BEAM188 (covalent) and
displacement BEAM4 (others)
I Simulation time: 5 s

16
 CSH modeling

I Software: ANSYS R Academic

fixed Research, Release 16.1 (2015)

I BEAM188 (covalent) and
displacement BEAM4 (others)
I Simulation time: 5 s

Results Ex Ey Ez
GPa GPa GPa
Eftekhari and Mohammadi (2016) 55.7 52.7 28.7
Present 42.2 43.1 40.3

16
 Presentation contents

Introduction

Numerical tools

Simulations

Conclusions

17
 Conclusions and perspectives

Conclusions
I Structural engineering tool for atomistic simulations
I Quite simple to model
I Faster than molecular dynamics (>200 times)
I Results sensitive to boundary conditions

18
 Conclusions and perspectives

Conclusions
I Structural engineering tool for atomistic simulations
I Quite simple to model
I Faster than molecular dynamics (>200 times)
I Results sensitive to boundary conditions

Perspectives
I Nonlinear potential
I CNT+CSH interaction
I Multi-scale homogenization

18
Finite element approach to simulate
calcium-silicate-hydrate (C-S-H)

Carlos Felipe Guzmán, Erick I. Saavedra Flores,

Juan Carlos Pina, Sergio Yáñez

Civil engineering department

Universidad de Santiago de Chile
cf.guzman@usach.cl

June 14, 2017

 References I
Adhikari, S., E. I. Saavedra Flores, F. Scarpa, R. Chowdhury, and M. I. Friswell (2014). “A Hybrid
Atomistic Approach for the Mechanics of Deoxyribonucleic Acid Molecules”. In: Journal of
Nanotechnology in Engineering and Medicine 4.4.
ANSYS
R Academic Research, Release 16.1 (2015).

Eftekhari, M. and S. Mohammadi (2016). “Molecular dynamics simulation of the nonlinear

behavior of the CNT-reinforced calcium silicate hydrate (C-S-H) composite”. In: Composites
Part A: Applied Science and Manufacturing 82, pp. 78–87.
Hamid, S. Î. (1981). “The crystal structure of the 11 Å natural tobermorite
Ca2.25[Si3O7.5(OH)1.5]·1H2O”. In: Zeitschrift für Kristallographie - Crystalline Materials 154,
pp. 189–198.
Han, B., X. Yu, and J. Ou (2011). “Multifunctional and Smart Carbon Nanotube Reinforced
Cement-Based Materials”. In: Nanotechnology in Civil Infrastructure. Berlin, Heidelberg:
Springer Berlin Heidelberg. Chap. 1, pp. 1–47.
Lennard-Jones, J. E. (1924). “On the Determination of Molecular Fields. II. From the Equation of
State of a Gas”. In: Proceedings of the Royal Society A: Mathematical, Physical and
Engineering Sciences 106.738, pp. 463–477.
Li, C. and T.-W. Chou (2003). “A structural mechanics approach for the analysis of carbon
nanotubes”. In: International Journal of Solids and Structures 40.10, pp. 2487–2499.

20
 References II

Martini, A. (2009). Short Course on Molecular Dynamics Simulation.

Salmén, L. (2004). “Micromechanical understanding of the cell-wall structure”. In: Comptes

Rendus Biologies 327.9-10, pp. 873–880.
Sun, W., Y. Wei, D. Wang, and L. Wang (2013). “Review of Multiscale Characterization
Techniques and Multiscale Modeling Methods for Cement Concrete: From Atomistic to
Continuum”. In: Multi-Scale Modeling and Characterization of Infrastructure Materials.
Dordrecht: Springer Netherlands. Chap. 24, pp. 325–341.

21
 Acknowledgments

The authors acknowledge the support from the Chilean

National Commission for Scientific and Technological Research
(CONICYT), through grant ”FONDECYT REGULAR
No.1160691” and ”Proyectos Basales USA1555
USACH-MECESUP”. The authors also acknowledge Prof.
Mehdi Eftekhari for providing molecular dynamics simulations
files.

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