Asset Details
Do you wish to reserve the book?
Molecular Dynamics Simulation of Silane Inserted CSH Nanostructure
Hey, we have placed the reservation for you!
By the way, why not check out events that you can attend while you pick your title.
Oops! Something went wrong.
Looks like we were not able to place the reservation. Kindly try again later.
Are you sure you want to remove the book from the shelf?
Molecular Dynamics Simulation of Silane Inserted CSH Nanostructure
Do you wish to request the book?
Molecular Dynamics Simulation of Silane Inserted CSH Nanostructure
Please be aware that the book you have requested cannot be checked out. If you would like to checkout this book, you can reserve another copy
We have requested the book for you!
Your request is successful and it will be processed during the Library working hours. Please check the status of your request in My Requests.
Oops! Something went wrong.
Looks like we were not able to place your request. Kindly try again later.
Journal Article
Molecular Dynamics Simulation of Silane Inserted CSH Nanostructure
2023
Overview
Herein, the toughening mechanism and effects of 3-(aminopropyl)triethoxysilane (3-APTES) intercalation in calcium–silicate–hydrate (CSH) structures were investigated through molecular dynamics simulations. CSH established a model using 11 Å-tobermorite to simulate the tensile properties, toughness, adsorption energy, average orientation displacement and radial distribution function of 3-APTES intercalation at different Ca/Si ratios under conditions of a CVFF force field, an NVT system, and 298 K temperature. Simulation results demonstrate that 3-APTES alters the fracture process of CSH and effectively enhances its tensile properties and toughness. The presence of 3-APTES molecules increases the energy required to destroy CSH, thereby increasing the adsorption energy of CSH crystals. Furthermore, 3-APTES molecules effectively increase the atom density within the CSH structure. As the Ca/Si ratio increases, Ca–O bond formation is enhanced, with noticeable aggregation occurring because of modification by 3-APTES within the CSH structure. This study found that 3-APTES organic compounds can effectively improve the tensile, toughness, adsorption and other properties of the CSH structure, and further improve the microstructure of CSH.
