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Sponsored Design Multi-Agent AI Systems Using MCP and A2A: Engineer your own Pyt Design Multi-Agent AI Systems Using MCP and A2A: Engineer your own Pyt

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Aug 2026

Understanding the Solvent-Regulated Assembly of Conjugated Polymers via Nanoscale Visualization

The multilevel assembly of conjugated polymers critically determines their electronic performance. However, establishing a direct correlation from molecular-level interactions to macroscopic morphology and charge transport properties remains challenging. In this work, advanced characterization techniques were employe...

Nai-Fu Liu, Li Ding, Xiao-Yan Zhang et al. · 0 citations
Open access Aug 2026

How Polymer Chains Remember Their Crystalline Past: Simulations Uncover the Molecular Origin of Melt Memory

Melt memory in semicrystalline polymers is the remarkable ability of polymer chains to retain structural information from a prior crystalline state after being heated above the melting temperature. This phenomenon can induce extraordinary self-nucleation and strongly influence crystallization kinetics and final materia...

A. de Nicola, A. Müller, Dario Cavallo et al. · 0 citations
Open access Aug 2026

Molecular dynamics insights into the interfacial interactions of natural rubber and nylon 6,6 with carbon nanotubes

The microscopic structure, interfacial energetics, and localized transport kinetics of natural rubber (NR) and nylon 6,6 (NY) matrices close to bare, hydroxylated (–OH), and carboxylated (–COOH) carbon nanotubes (CNTs) were examined using molecular dynamics simulations (MD). Surface functionalization significantly modi...

Rima Biswas, Surya S. Urs · 0 citations
Open access Sep 2026

Structural evolution of silica: molecular dynamics comparison of monomer-derived and melt-quenched networks with experimental support from rice husk

Molecular dynamics (MD) simulations of silica (SiO2) crystallization remain challenging due to high energy barriers that frequently trap systems in amorphous states. Although experimental synthesis commonly relies on pH-controlled sol-gel routes, computational studies predominantly employ extreme melt-quench protocol...

Eny Latifah, S. Pratapa, N. Hidayat et al. · 0 citations
Aug 2026

Microscopic Structure and Macroscopic Properties of Mesitylene and 2-Alkanol Binary Mixtures: A Combined Experimental, Molecular Dynamics, and DFT Study.

This study provides a detailed microscopic and macroscopic investigation into the intermolecular interactions and thermophysical properties of binary mixtures containing mesitylene and a homologous series of 2-alkanols (from 2-propanol to 2-octanol). A combined approach utilizing molecular dynamics (MD) simulations, de...

Mohammad Almasi, Morteza Vatanparast, Nasim Rahmani-Ivriq et al. · 0 citations
Open access Aug 2026

Multiscale Design of Interaction-Driven Superlattice Assembly in Nanocomposite Tectons

Understanding how molecular-scale interactions govern the assembly and processing of nanocomposite tectons (NCTs) is essential for the design of functional nanoparticle superlattices. Here, we present a multiscale simulation framework that connects explicit microscale descriptions of polymer-grafted, supramolecularly f...

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