Molecular level study of uni/multi-axial deformation response of tobermorite 11 Å: A force field comparison study

PK Sarkar, N Mitra - Cement and Concrete Research, 2021 - Elsevier
Molecular deformation response of tobermorite 11 Å (a mineral analogue to CSH, the
primary constituent of hydrated cement paste) under uni/tri-axial loading (both tension and …

Effect of porosity and temperature on thermal conductivity of jennite: A molecular dynamics study

SN Hong, CJ Yu, US Hwang, CH Kim, BH Ri - Materials Chemistry and …, 2020 - Elsevier
Despite growing interest of cement materials in design and construction of green buildings,
their thermal properties are not well understood at atomic scale. In this work, we reported the …

Molecular dynamics simulation on structure evolution of silica glass in nano-cutting at high temperature

C Liu, J Chu, X Chen, J **ao, J Xu - Molecular Simulation, 2020 - Taylor & Francis
Machining of silica glass is indeed a challenge due to its extreme brittleness and hardness.
In recent years, laser-assisted machining (LAM) is becoming a powerful method for cutting …

2D bio-based nanomaterial as a green route to amplify the formation of hydrate phases of cement composites: Atomistic simulations and analytical characterization

Y Chi, B Huang, M Saafi, N Fullwood, C Lambert… - … and Building Materials, 2021 - Elsevier
Ordinary Portland cement (OPC) is the binding element in concrete materials and, CO 2
emissions associated with its manufacturing and use is about 8% of the world's CO 2 …

Thermoelectric properties of cement composite analogues from first principles calculations

E Orisakwe, C Johnston, R Jani, X Liu… - Materials Research …, 2023 - iopscience.iop.org
Buildings are responsible for a considerable fraction of the energy wasted globally every
year, and as a result, excess carbon emissions. While heat is lost directly in colder months …

First-principles study on the mechanical properties of cement mortar modified with functionalized graphene oxide

L Wei, GL Liu, JX Wang, YS Mu, GY Zhang - Journal of Molecular Modeling, 2023 - Springer
Context In this paper, first-principle calculations reveal that the shear strength of the
graphene-cementitious interface (G/CS–H)(12 MPa) is lower than that of the epoxy, hydroxyl …

Effect of functionalized carbon nanotube on cement mortar: From experiment to DFT research

L Wei, GL Liu, JX Wang, ZH Yang… - Modern Physics Letters …, 2024 - World Scientific
In this paper, functionalized nanotube-reinforced cementitious composites were prepared,
and the mechanical property test results showed that the 28d flexural strength of the …

Nanoengineering of the mechanical properties of crystalline calcium-silicate-hydrate phases via molecular dynamics simulations

BA Al-Muhit - 2019 - ir.vanderbilt.edu
The nanoengineering of the mechanical properties of crystalline calcium-silicate-hydrates
(ie, tobermorite 9 Å (T9) and 14 Å (T14)) using single-layer graphene sheets (GS) as …

Structure-Property Relationship of Cement Constituents under Various Loading Conditions: An Atomistic Approach

PK Sarkar - 2020 - idr.iitkgp.ac.in
Cement is a well-known infrastructural binder material. Typically, cement is obtained as a
powder material which on hydration forms a rock-solid material. Estimation of constituents of …