Molecular dynamics investigation of compressive behaviour of carbon nanotubes (CNT) reinforced calcium silicate hydrate (C-S-H) with different Ca: Si ratios
Understanding the mechanical behaviour and failure mechanisms of nanomaterial-reinforced cementitious pastes at the nano/molecular level is crucial in modifying such material structures to capture the full potential of high-performance nanomaterials. This study investigated the compressive performan...
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-03-01
|
| Series: | Results in Engineering |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2590123025000179 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1841553846586834944 |
|---|---|
| author | E.R.K. Chandrathilaka Shanaka Kristombu Baduge Priyan Mendis P.S.M. Thilakarathna |
| author_facet | E.R.K. Chandrathilaka Shanaka Kristombu Baduge Priyan Mendis P.S.M. Thilakarathna |
| author_sort | E.R.K. Chandrathilaka |
| collection | DOAJ |
| description | Understanding the mechanical behaviour and failure mechanisms of nanomaterial-reinforced cementitious pastes at the nano/molecular level is crucial in modifying such material structures to capture the full potential of high-performance nanomaterials. This study investigated the compressive performance and failure behaviour of carbon nanotubes (CNT) reinforced calcium silicate hydrate (C-S-H) with varying Ca: Si ratios, CNT types (armchair and zigzag, single-walled CNT (SWCNT), and muti-walled CNT (MWCNT)), CNT sizes, CNT orientation and loading directions using Molecular Dynamics (MD) simulations. The Ca: Si ratio was varied between 1.0 and 1.5 to understand the effects of silicate chain structure on the compressive behaviour of C-S-H and CNT-reinforced C-S-H. Varying CNT orientations and loading directions were used to understand the anisotropic structure and behaviour of CNT-reinforced C-S-H. The compressive strength was observed to be reduced with the addition of CNT into the C-S-H. The failure of CNT-reinforced C-S-H was mainly caused by the buckling of silicate chains/ silicate chain segments in the C-S-H, while CNT buckling was observed before the composite reached its peak stress. The MWCNT-reinforced C-S-H had comparatively improved compressive performance against the correlated SWCNT-reinforced C-S-H and plain C-S-H. These results are useful in understanding the mechanical behaviour of CNT-reinforced C-S-H and further upscaling to be used in the micro and mesoscale material models. The multi-dimensional molecular analysis of the CNT-reinforced C-S-H would facilitate more accurate modelling of CNT-reinforced C-S-H at the mesoscale, considering the isotropic behaviour observed in this study. |
| format | Article |
| id | doaj-art-c37f3059f0044db89e36a8b1f255b0a3 |
| institution | Kabale University |
| issn | 2590-1230 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Engineering |
| spelling | doaj-art-c37f3059f0044db89e36a8b1f255b0a32025-01-09T06:14:32ZengElsevierResults in Engineering2590-12302025-03-0125103929Molecular dynamics investigation of compressive behaviour of carbon nanotubes (CNT) reinforced calcium silicate hydrate (C-S-H) with different Ca: Si ratiosE.R.K. Chandrathilaka0Shanaka Kristombu Baduge1Priyan Mendis2P.S.M. Thilakarathna3Department of Civil Engineering, University of Moratuwa, Moratuwa, Sri Lanka; Corresponding author.Department of Infrastructure Engineering, The University of Melbourne, VIC 3052, AustraliaDepartment of Infrastructure Engineering, The University of Melbourne, VIC 3052, AustraliaDepartment of Infrastructure Engineering, The University of Melbourne, VIC 3052, AustraliaUnderstanding the mechanical behaviour and failure mechanisms of nanomaterial-reinforced cementitious pastes at the nano/molecular level is crucial in modifying such material structures to capture the full potential of high-performance nanomaterials. This study investigated the compressive performance and failure behaviour of carbon nanotubes (CNT) reinforced calcium silicate hydrate (C-S-H) with varying Ca: Si ratios, CNT types (armchair and zigzag, single-walled CNT (SWCNT), and muti-walled CNT (MWCNT)), CNT sizes, CNT orientation and loading directions using Molecular Dynamics (MD) simulations. The Ca: Si ratio was varied between 1.0 and 1.5 to understand the effects of silicate chain structure on the compressive behaviour of C-S-H and CNT-reinforced C-S-H. Varying CNT orientations and loading directions were used to understand the anisotropic structure and behaviour of CNT-reinforced C-S-H. The compressive strength was observed to be reduced with the addition of CNT into the C-S-H. The failure of CNT-reinforced C-S-H was mainly caused by the buckling of silicate chains/ silicate chain segments in the C-S-H, while CNT buckling was observed before the composite reached its peak stress. The MWCNT-reinforced C-S-H had comparatively improved compressive performance against the correlated SWCNT-reinforced C-S-H and plain C-S-H. These results are useful in understanding the mechanical behaviour of CNT-reinforced C-S-H and further upscaling to be used in the micro and mesoscale material models. The multi-dimensional molecular analysis of the CNT-reinforced C-S-H would facilitate more accurate modelling of CNT-reinforced C-S-H at the mesoscale, considering the isotropic behaviour observed in this study.http://www.sciencedirect.com/science/article/pii/S2590123025000179Carbon nanotubesCalcium silicate hydrateCementitious compositesCa/Si ratioMolecular dynamicsCompressive performance |
| spellingShingle | E.R.K. Chandrathilaka Shanaka Kristombu Baduge Priyan Mendis P.S.M. Thilakarathna Molecular dynamics investigation of compressive behaviour of carbon nanotubes (CNT) reinforced calcium silicate hydrate (C-S-H) with different Ca: Si ratios Results in Engineering Carbon nanotubes Calcium silicate hydrate Cementitious composites Ca/Si ratio Molecular dynamics Compressive performance |
| title | Molecular dynamics investigation of compressive behaviour of carbon nanotubes (CNT) reinforced calcium silicate hydrate (C-S-H) with different Ca: Si ratios |
| title_full | Molecular dynamics investigation of compressive behaviour of carbon nanotubes (CNT) reinforced calcium silicate hydrate (C-S-H) with different Ca: Si ratios |
| title_fullStr | Molecular dynamics investigation of compressive behaviour of carbon nanotubes (CNT) reinforced calcium silicate hydrate (C-S-H) with different Ca: Si ratios |
| title_full_unstemmed | Molecular dynamics investigation of compressive behaviour of carbon nanotubes (CNT) reinforced calcium silicate hydrate (C-S-H) with different Ca: Si ratios |
| title_short | Molecular dynamics investigation of compressive behaviour of carbon nanotubes (CNT) reinforced calcium silicate hydrate (C-S-H) with different Ca: Si ratios |
| title_sort | molecular dynamics investigation of compressive behaviour of carbon nanotubes cnt reinforced calcium silicate hydrate c s h with different ca si ratios |
| topic | Carbon nanotubes Calcium silicate hydrate Cementitious composites Ca/Si ratio Molecular dynamics Compressive performance |
| url | http://www.sciencedirect.com/science/article/pii/S2590123025000179 |
| work_keys_str_mv | AT erkchandrathilaka moleculardynamicsinvestigationofcompressivebehaviourofcarbonnanotubescntreinforcedcalciumsilicatehydratecshwithdifferentcasiratios AT shanakakristombubaduge moleculardynamicsinvestigationofcompressivebehaviourofcarbonnanotubescntreinforcedcalciumsilicatehydratecshwithdifferentcasiratios AT priyanmendis moleculardynamicsinvestigationofcompressivebehaviourofcarbonnanotubescntreinforcedcalciumsilicatehydratecshwithdifferentcasiratios AT psmthilakarathna moleculardynamicsinvestigationofcompressivebehaviourofcarbonnanotubescntreinforcedcalciumsilicatehydratecshwithdifferentcasiratios |