Characterization and Quantification of Immiscible Polymer Blend Compatibilization by Phyllosilicate Clays

Ankit Patidar; Gaurav Goel

Home/Archive/arXiv

arXiv · 2507.06159

Characterization and Quantification of Immiscible Polymer Blend Compatibilization by Phyllosilicate Clays

Ankit Patidar·Gaurav Goel

View original source ↗Read source document ↗Export metadata ↓

Abstract

Phyllosilicate clays have diverse applications in packaging industries and are found highly suitable for formulation, including thermoplastic starch (TPS), polyethylene (PE), or their combination. We developed CG MARTINI-3 parameters of the pyrophyllite using Lifshitz theory and experimental surface tension data. These initial bead assignments of pyrophyllite and periodic tetramethylammonium-montmorillonite (TMA-MMT) sheet were fine-tuned using optimal reproduction of structural, thermodynamic, and dynamic properties obtained via all-atom (AA) simulation of TPS with a periodic pyrophyllite sheet. These developed models predicted the correct AA radial distribution function and two-body excess entropy for polymer-sorbitol pairs, showcasing the robustness of the developed CG model in predicting the properties not used in parameterization. These composite simulations revealed acceleration (for pyrophyllite) or retardation (for TMA-MMT) of khun segment dynamics (compared to melt) with the depletion of polymer near the surface. The developed CG parameters were used to investigate the long-time behavior of TPS-polyethylene (PE) melt and their C12TAB-MMT-based composite systems. The coordination number indicated compatibilization of the TPS-PE phase, achieved by binding TPS through its bare polar surface and PE via alkyl-mediated interactions, which consequently reduced the TPS-PE interfacial surface tension from 45 mN/m to 13.06 mN/m. Additionally, high TPS-clay coordination, sustained localization of clay at the TPS-PE interface, and clay aggregation observed in CG simulation closely agree with experimental observations. Further, the CG model effectively captured the clay-mediated variation in the overall morphology of the TPS-PE system and their direct impact on chain conformational properties, making this CG model highly suitable for a material design perspective.

Explore related subjects

cond-mat.soft

Keep this discovery

BibTeX RIS

Ankit Patidar, Gaurav Goel. 2025-07-08. Characterization and Quantification of Immiscible Polymer Blend Compatibilization by Phyllosilicate Clays. https://arxiv.org/abs/2507.06159

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

arXiv2026

Slow Dynamics and the Geometry of Jammed Packings

Saddle points in the energy landscape of granular packings dominate the discrete steepest descent dynamics and ultimately determine the path that an out of mechanical equilibrium packing will follow and the resulting stable minimum that it will find. The saddle points that ultimately determine the resulting minima tend to be low-index saddle points. For models with an analytic energy landscape, such as the $p$-spin model, the steepest descent minimization path is affected by higher-index saddle points, which pull the system towards saddle points of decreasing index before arriving at the minima. Here, we examine the steepest descent minimization path of granular packings and compare them to the $p$-spin model. We show that the granular packing steepest descent minimization paths act like their smooth energy landscape counterparts and get attracted by saddle points. The index versus time curves for all models follow a shifted, stretched exponential. We further show that the shape parameter for the granular packings is unchanged when the energy landscape is modified to become analytic (Gaussian potential in a harmonic well) or non-local (Mari-Krzakala-Kurchan). The $p$-spin, on the other hand, has a significantly larger shape parameter. The reason is not due to the dimensionality, packing fraction, nonanalyticity, or the locality of the Hamiltonian of the models. The exact reason for the discrepancy in the shape parameter is \st{still} an unsolved mystery.

cond-mat.soft↗

arXiv2026

A Phase-Field Study of Desiccation Crack Pattern Maturation under Drying-Wetting Cycles

The characteristic intersection angle of the desiccation crack relaxes from near \ang{90} toward \ang{120} under repeated drying--wetting cycles. However, the theoretical understanding of this relaxation is insufficient, especially the modeling of the drying--wetting cycles. Here we introduce a phase-field model of desiccation fracture, extending the model proposed in previous studies by adding crack healing and a scar effect left by past cracks. By repeating drying--wetting cycles in a finite element simulation, we find that the angle distribution develops a growing peak near \ang{120} as the cycle number increases, consistent with experiments. The standard deviation of the intersection angle from \ang{120} relaxes exponentially with a characteristic time of about 2.85 cycles. These results are consistent with experiments, except that the characteristic time is slightly smaller than the experimental value. Crack energy dominates the total energy and also relaxes exponentially with nearly the same characteristic cycle as the angle relaxation. This decay is driven mainly by a shortening of the effective crack length rather than a change in effective fracture toughness.

cond-mat.soft↗

arXiv2026

Kinetics of ferritin crystal formation and melting in acoustically levitated droplets

Understanding protein crystallization pathways is essential for controlling crystallization in structural biology, materials science, and pharmaceutical applications. Classical nucleation theory does not fully capture crystallization processes for several proteins, including ferritin. Here, we combine acoustic levitation with small- and wide-angle X-ray scattering (SAXS and WAXS) to monitor ferritin crystallization in evaporating aqueous polyethylene glycol (PEG) solutions. Acoustic levitation rapidly drives the droplets through a broad range of protein and polymer concentrations, enabling time-resolved measurements of crystallization during evaporation. The scattering data show that ferritin crystals form during evaporation and subsequently lose their crystalline order upon further dehydration. Varying the PEG molecular weight switches between distinct crystallization pathways: one dominated by attractive protein-protein interactions and another dominated by repulsive interactions and excluded-volume effects. Furthermore, we find that lower molecular weight PEG (1000 g/mol) suppresses the dehydration-induced loss of crystalline order observed for higher molecular weight PEG (6000 g/mol), providing a simple strategy for improving protein crystal stability.

cond-mat.soft↗