Dasetty, Siva published the artcileActive learning of polarizable nanoparticle phase diagrams for the guided design of triggerable self-assembling superlattices, Quality Control of 123-39-7, the main research area is nanoparticle phase diagram self assembly superlattice learning.
Polarizable nanoparticles are of interest in materials science because of their rich and complex phase behavior that can be used to engineer nanostructured materials with long-range crystalline order. To understand and rationally navigate the design space of polarizable nanoparticles for self-assembling highly ordered superlattices, we developed a coarse-grained computational model to describe the nanoparticle-nanoparticle interactions in implicit solvent and employ the computationally efficient image method to model many-body polarization interactions. We conducted high-throughput virtual screening over a five-dimensional particle design space spanned by temperature, particle size, particle charge, particle dielec., and solvent dielec. using enhanced sampling mol. dynamics calculations within an active learning framework to efficiently map out the regions of thermodn. stability of the self-assembled aggregates. We validate our predictions in comparisons against small angle X-ray scattering measurements of gold nanoparticles surface functionalized with metal chalcogenide complex ligands. Finally, we use our validated phase maps to computationally design switchable nanostructured materials capable of triggered assembly and disassembly as a function of temperature and solvent dielec. with potential applications as sensors, smart windows, optoelectronic devices, and in medical diagnostics.
Molecular Systems Design & Engineering published new progress about Aggregation. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Quality Control of 123-39-7.
Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics