Optimal molecular dynamics system size for increased precision and efficiency for epoxy materials

K Kashmari, SU Patil, J Kemppainen… - The Journal of …, 2024 - ACS Publications
Molecular dynamics (MD) simulation is an important tool for predicting thermo-mechanical
properties of polymer resins at the nanometer length scale, which is particularly important for …

LUNAR: automated input generation and analysis for reactive LAMMPS simulations

J Kemppainen, JR Gissinger, S Gowtham… - Journal of chemical …, 2024 - ACS Publications
Generating simulation-ready molecular models for the LAMMPS molecular dynamics (MD)
simulation software package is a difficult task and impedes the more widespread and …

Multiscale collaborative optimization for the thermochemical and thermomechanical cure process during composite manufacture

X Hui, Y Xu, W Zhang, W Zhang - Composites Science and Technology, 2022 - Elsevier
To reconcile the contradiction between the improvement of carbon fiber reinforced resin
matrix (CFRP) composite performance and the increase of manufacturing cost, this paper …

Evolution of physical, thermal, and mechanical properties of Poly (methyl Methacrylate)-Based Elium Thermoplastic polymer during polymerization

SS Bamane, PP Deshpande, SU Patil… - The Journal of …, 2024 - ACS Publications
Elium-based thermoplastic composites are a key material for future use in the marine, wind
energy, and automotive industries because of their recyclability and ease of manufacture. To …

[HTML][HTML] Validation and verification of a novel higher-order FE Framework for process modeling of thermoset composites

MH Nagaraj, SP Shah, A Sabato, M Maiaru - Composites Part B …, 2024 - Elsevier
Uncontrolled curing-induced residual stress is a significant limitation to the efficient design of
thermoset composite structures, and a sufficiently high post-cure stress state can …

Parameter estimation of epoxy resin cure kinetics by dynamics DSC data

N Puhurcuoğlu, Y Arman - Polymers for Advanced …, 2024 - Wiley Online Library
This study focused on determining the curing kinetic parameters of amine‐epoxy resin by
performing dynamic DSC tests. The Kissinger and Crane equations were used to determine …

A novel higher-order finite element framework for the process modeling of material extrusion additive manufacturing

MH Nagaraj, M Maiaru - Additive Manufacturing, 2023 - Elsevier
Material extrusion additive manufacturing enables the rapid fabrication of complex structures
for a wide range of applications, including within the aerospace and healthcare sectors …

Simple and convenient map** of molecular dynamics mechanical property predictions of bisphenol-F epoxy for strain rate, temperature, and degree of cure

SU Patil, AS Krieg, LK Odegard, U Yadav, JA King… - Soft matter, 2023 - pubs.rsc.org
It is well-known that all-atom molecular dynamics (MD) predictions of mechanical properties
of thermoset resins suffer from multiple accuracy issues associated with their viscoelastic …

[HTML][HTML] On the benefit of thin plies on flexural response of CFRP composites aged at elevated temperature

M Basha, A Wagih, T Khan, G Lubineau… - Composites Part A …, 2023 - Elsevier
This paper demonstrated the benefits of thin plies for enhancing the flexural response of
conventional composites at elevated temperatures. Two types of carbon fabrics ie, traditional …

Multiscale process modeling of semicrystalline PEEK for tailored thermomechanical properties

K Kashmari, H Al Mahmud, SU Patil… - ACS applied …, 2023 - ACS Publications
Polyether ether ketone (PEEK) is a semicrystalline thermoplastic that is used in high-
performance composites for a wide range of applications. Because the crystalline phase has …