Parallel Catalyst Synthesis Protocol for Accelerating Heterogeneous Olefin Polymerization Research.

The data scientific approach has become an indispensable tool for capturing structure-performance relationships in complex systems, where the quantity and quality of data play a crucial role. In heterogeneous olefin polymerization research, the exhaustive and multi-step nature of Ziegler-Natta catalyst synthesis has long posed a bottleneck in synthetic throughput and data generation. In this contribution, a custom-designed 12-parallel reactor system and a catalyst synthesis protocol were developed to achieve the parallel synthesis of a magnesium ethoxide-based Ziegler-Natta catalyst.

Preventing Premature Convergence in Evolutionary Structure Determination of Complex Molecular Systems: Demonstration in Few-Nanometer-Sized TiCl-Capped MgCl Nanoplates.

The combination of genetic algorithm-based global search and local geometry optimization enables nonempirical structure determination for complex materials such as practical solid catalysts. However, premature convergence in the genetic algorithm hinders the determination of the global minimum for complicated molecular systems. Here, we implemented a distributed genetic algorithm based on the migration from a structure database for avoiding the premature convergence, and thus we realized the structure determination for TiCl-capped MgCl nanoplates with experimentally consistent sizes.

Effect of Internal Donors on Raman and IR Spectroscopic Fingerprints of MgCl/TiCl Nanoclusters Determined by Machine Learning and DFT.

To go deep into the origin of MgCl2 supported Ziegler-Natta catalysis we need to fully understand the structure and properties of precatalytic nanoclusters MgCl2/TiCl4 in presence of Lewis bases as internal donors (ID). In this work MgCl2/TiCl4 nanoplatelets derived by machine learning and DFT calculations have been used to model the interaction with ethyl-benzoate EB as ID, with available exposed sites of binary TixCly/MgCl2 systems. The influence of vicinal Ti2Cl8 and coadsorbed TiCl4 on energetic, structural and spectroscopic behaviour of EB has been considered.

Dataset of energetically accessible structures of MgCl/TiCl clusters for Ziegler-Natta catalysts.

This data article provides a dataset of the energetically accessible structures including the most stable structures of MgCl/TiCl nanoplates ( = 6-19,  = 0-4). TiCl-capped MgCl nanoplates are regarded as the building block of the Ziegler-Natta catalyst. The most stable structures were determined for MgCl/TiCl nanoplates of different sizes and chemical compositions using a combination of the genetic algorithm and the DFT geometry optimization.

Efficient Fabrication Process of Ordered Metal Nanodot Arrays for Infrared Plasmonic Sensor.

In this paper, a simple process to fabricate ordered Au nanodot arrays up to 520 nm in diameter that respond to infrared light is developed, and the feasibility of its application to infrared plasmonic sensors is shown. The developed process utilizes thermal dewetting to agglomerate a coated gold film into nanodots. It was difficult to produce large nanodots that responded to infrared light owing to dot separation.