Modeling-driven materials by design for conjugated polymers: insights into optoelectronic, conformational, and thermomechanical properties.

Conjugated polymers (CPs) have emerged as pivotal functional materials in the realm of flexible electronics and optoelectronic devices due to their unique blend of mechanical flexibility, solution processability, and tunable optoelectronic properties. This review synthesizes the latest molecular simulation-driven insights obtained from various multiscale modeling techniques, including quantum mechanics (QM), all-atomistic (AA) molecular dynamics (MD), coarse-grained (CG) modeling, and machine learning (ML), to elucidate the optoelectronic, structural, and thermomechanical properties of CPs. By integrating findings from our recent computational work with key experimental studies, we highlight the molecular mechanisms influencing the multifunctional performance of CPs.

Molecular insights into the temperature and pressure dependence of mechanical behavior and dynamics of Na-montmorillonite clay.

Sodium montmorillonite (Na-MMT) clay mineral is a common type of swelling clay that has potential applications for nuclear waste storage at high temperatures and pressures. However, there is a limited understanding of the mechanical properties, local molecular stiffness, and dynamic heterogeneity of this material at elevated temperatures and pressures. To address this, we employ all-atomistic (AA) molecular dynamics (MD) simulation to investigate the tensile behavior of Na-MMT clay over a wide temperature range (500 K to 1700 K) and pressures (200 atm to 100 000 atm).

First-Principles Study on the Electronic Properties of PDPP-Based Conjugated Polymer via Density Functional Theory.

In this study, we focus on computational predictions of the electronic and optical properties of a one-dimensional periodic model of a single chain of a diketopyrrolopyrrole (DPP)-based conjugated polymer (PDPP3T) as a function of electronic configuration changes due to charge injection. We employ density functional theory (DFT) to explore the ground-state and excited-state electronic properties as well as optical properties influenced by charge injection. We utilize both the Heyd-Scuseria-Ernzerhof (HSE06) and Perdew-Burke-Ernzerhof (PBE) functionals to predict the band gap and compute the absorption spectrum.