Elucidating the Interfacial Bonding Behavior of Over-Molded Hybrid Fiber Reinforced Polymer Composites: Experiment and Multiscale Numerical Simulation.

This paper implements molecular dynamics (MD) simulation using reactive force field (ReaxFF) to evaluate the atomistic origin of the interfacial behavior in the overmolded hybrid unidirectional continuous carbon fiber low-melt PAEK (CFR-LMPAEK)-short carbon fiber reinforced PEEK (SFR-PEEK) polymer composites. From the MD simulation, it was observed that the interfacial properties improve with increasing maximum processing temperature and injection pressure although such an improving trajectory gets saturated beyond specific limits. The interfacial strength and fracture response of the hybrid polymer system at the interface are also evaluated.

Finite Element-Based Numerical Simulations to Evaluate the Influence of Wollastonite Microfibers on the Dynamic Compressive Behavior of Cementitious Composites.

This paper investigates the dynamic compressive behavior of wollastonite fiber-reinforced cementitious mortars using multiscale numerical simulations. The rate dependent behavior of the multiphase heterogeneous systems is captured in a multiscale framework that implements continuum damage towards effective property prediction. The influence of wollastonite fiber content (% by mass) as cement replacement on the dynamic compressive strength and energy absorption capacity is thereafter elucidated.

Elucidating the constitutive relationship of calcium-silicate-hydrate gel using high throughput reactive molecular simulations and machine learning.

Prediction of material behavior using machine learning (ML) requires consistent, accurate, and, representative large data for training. However, such consistent and reliable experimental datasets are not always available for materials. To address this challenge, we synergistically integrate ML with high-throughput reactive molecular dynamics (MD) simulations to elucidate the constitutive relationship of calcium-silicate-hydrate (C-S-H) gel-the primary binding phase in concrete formed via the hydration of ordinary portland cement.

Dynamics of confined water and its interplay with alkali cations in sodium aluminosilicate hydrate gel: insights from reactive force field molecular dynamics.

This paper presents the dynamics of confined water and its interplay with alkali cations in disordered sodium aluminosilicate hydrate (N-A-S-H) gel using reactive force field molecular dynamics. N-A-S-H gel is the primary binding phase in geopolymers formed via alkaline activation of fly ash. Despite attractive mechanical properties, geopolymers suffer from durability issues, particularly the alkali leaching problem which has motivated this study.