Multiscale Design of Interaction-Driven Superlattice Assembly in Nanocomposite Tectons.
7 affiliations
- 1Department of Mechanical and Industrial Engineering, Northeastern University, Boston, Massachusetts02115, United States.
- 2Department of Chemical and Biomolecular Engineering, University of Delaware, Newark, Delaware19716, United States.
- 3Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts02139, United States.
- 4Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts02139, United States.
- 5Department of Materials Science and Engineering, University of Delaware, Newark, Delaware19716, United States.
- 6Data Science Institute, University of Delaware, Newark, Delaware19716, United States.
- 7Department of Chemical Engineering, Northeastern University, Boston, Massachusetts02115, United States.
Abstract
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 functionalized NCTs to mesoscale predictions of superlattice formation and cold sintering. Potentials of mean force (PMFs) extracted from microscale simulations show that the graft length and nanoparticle diameter tune both the depth and range of effective attraction through the interplay of hydrogen bond-mediated association, brush entropy, and core curvature. These interactions predict the emergence of body-centered-cubic order during annealing, with a clear crossover from disordered aggregation to crystallization as the attractions strengthen. Slower annealing and higher concentration both promote larger, more ordered crystallites, whereas an excessive graft length frustrates long-range order. Simulated cold sintering further reveals how compression merges crystalline grains into continuous networks while introducing structural defects. By directly linking NCT chemistry to assembly kinetics and final microstructure, this framework provides mechanistic insights and quantitative guidance for engineering nanoparticle superlattices with tailored order and connectivity.
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BibTeX
@article{jha2026multiscale,
title = {{Multiscale Design of Interaction-Driven Superlattice Assembly in Nanocomposite Tectons.}},
author = {Anushka Jha and Stephen Kronenberger and Carl Thrasher and Nicholas Sbalbi and Matthew D Ye and Robert Macfarlane and Arthi Jayaraman and Safa Jamali},
journal = {ACS nano},
year = {2026},
month = sep,
doi = {10.1021/acsnano.6c09339},
url = {https://europepmc.org/article/MED/42915012},
note = {CC BY-NC-ND},
}
RIS
TY - JOUR
TI - Multiscale Design of Interaction-Driven Superlattice Assembly in Nanocomposite Tectons.
AU - Anushka Jha
AU - Stephen Kronenberger
AU - Carl Thrasher
AU - Nicholas Sbalbi
AU - Matthew D Ye
AU - Robert Macfarlane
AU - Arthi Jayaraman
AU - Safa Jamali
PY - 2026
DA - 2026/09/01
JO - ACS nano
DO - 10.1021/acsnano.6c09339
UR - https://europepmc.org/article/MED/42915012
AB - 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 functionalized NCTs to mesoscale predictions of superlattice formation and cold sintering. Potentials of mean force (PMFs) extracted from microscale simulations show that the graft length and nanoparticle diameter tune both the depth and range of effective attraction through the interplay of hydrogen bond-mediated association, brush entropy, and core curvature. These interactions predict the emergence of body-centered-cubic order during annealing, with a clear crossover from disordered aggregation to crystallization as the attractions strengthen. Slower annealing and higher concentration both promote larger, more ordered crystallites, whereas an excessive graft length frustrates long-range order. Simulated cold sintering further reveals how compression merges crystalline grains into continuous networks while introducing structural defects. By directly linking NCT chemistry to assembly kinetics and final microstructure, this framework provides mechanistic insights and quantitative guidance for engineering nanoparticle superlattices with tailored order and connectivity.
SN - 1936-0851
SN - 1936-086X
ER -