@Article{cmc.2026.079080,
AUTHOR = {Chellaiah Ayyanar, Sumit Pramanik},
TITLE = {Effect of Cross Linking on Molecular Structure of Polydimethylsiloxane/Hydroxyapatite: Molecular Dynamics Simulation},
JOURNAL = {Computers, Materials \& Continua},
VOLUME = {},
YEAR = {},
NUMBER = {},
PAGES = {{pages}},
URL = {http://www.techscience.com/cmc/online/detail/26735},
ISSN = {1546-2226},
ABSTRACT = {The potential of nontoxic elastomers like polydimethylsiloxane (PDMS) and bioceramic hydroxyapatite (HA) crystals has been demonstrated in numerous advanced applications. However, their crosslinking behavior in a composite system has not yet been modeled through simulation. Therefore, we employed a simulation-based approach to construct initial unit cell models of PDMS and HA, and for the first time, created PDMS-HA molecular structures using Materials Studio (MS) software. Molecular dynamics (MD) methods were applied to gain deeper insight into the structural framework and physical properties of PDMS, HA, and PDMS-HA composite. Equilibrium state via <i>Forcite</i>, physical, chemical, and thermal properties via <i>VAMP</i>, and density distribution factors via <i>MesoDyn</i>, were determined by MD simulations employing MS software. The <i>Forcite</i> analysis indicated that during dynamic simulations, the kinetic and non-bond energies of PDMS and HA molecules were more stable than their potential energy, whereas the <i>MesoDyn</i> simulation performed much faster and efficiently. Furthermore, this study investigated the influence of PDMS-HA crosslinking mechanisms on various material properties. Energy calculations revealed that the PDMS-HA molecular structure exhibited greater stability over the examined time period compared to pure PDMS and HA. Notably, the thermal performance, particularly the entropy of PDMS-HA, improved by 93.33% and 31.82% relative to PDMS and HA, respectively.},
DOI = {10.32604/cmc.2026.079080}
}