Before leveraging big data methods like machine learning and artificial intelligence (AI) in chemistry, there is an imperative need for an affordable, universal digitization standard. This mirrors the foundational requisites of the digital revolution, which demanded standard architectures with precise specifications. Recently, we have developed automated platforms tailored for chemical AI-driven exploration, including the synthesis of molecules, materials, nanomaterials, and formulations. Our focus has been on designing and constructing affordable standard hardware and software modules that serve as a blueprint for chemistry digitization across varied fields. Our platforms can be categorized into four types based on their applications: (i) discovery systems for the exploration of chemical space and novel reactivity, (ii) systems for the synthesis and manufacture of fine chemicals, (iii) platforms for formulation discovery and exploration, and (iv) systems for materials discovery and synthesis. We also highlight the convergent evolution of these platforms through shared hardware, firmware, and software alongside the creation of a unique programming language for chemical and material systems. This programming approach is essential for reliable synthesis, designing experiments, discovery, optimization, and establishing new collaboration standards. Furthermore, it is crucial for verifying literature findings, enhancing experimental outcome reliability, and fostering collaboration and sharing of unsuccessful experiments across different research labs.
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http://dx.doi.org/10.1021/acscentsci.3c00304 | DOI Listing |
Mikrochim Acta
January 2025
Key Laboratory of New Energy & New Functional Materials, Shaanxi Key Laboratory of Chemical Reaction Engineering, College of Chemistry and Chemical Engineering, School of Medicine, Yan'an University, Yan'an, Shaanxi, 716000, People's Republic of China.
Dexamethasone sodium phosphate (DSP) and betamethasone sodium phosphate (BSP) imprinted hydrogels embedded with two-dimensional photonic crystals (2DPC) were developed as hormones-sensitive photonic hydrogel sensors with highly sensitive, selective, anti-interference and reproducible recognition capability. The DSP/BSP molecularly imprinted photonic hydrogels (denoted as DSP-MIPH and BSP-MIPH) can specifically recognize DSP/BSP by rebinding the DSP/BET molecules to nanocavities in the hydrogel network. This recognition is enabled by the similar shape, size, and binding sites of the nanocavities to the target molecules.
View Article and Find Full Text PDFACS Appl Mater Interfaces
January 2025
School of Chemistry and Chemical Engineering, State Key Laboratory of Metal Matrix Composites, Frontiers Science Center for Transformative Molecules, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China.
Hydrogel-based sensors typically demonstrate conspicuous swelling behavior in aqueous environments, which can severely compromise the mechanical integrity and distort sensing signals, thereby considerably constraining their widespread applicability. Drawing inspiration from the multilevel heterogeneous structures in biological tissues, an antiswelling hydrogel sensor endowed with high strength, rapid self-recovery, and low swelling ratio was fabricated through a water-induced phase separation and coordination cross-linking strategy. A dense heterogeneous architecture was developed by the integration of "rigid" quadridentate carboxyl-Zr coordination bonds and "soft" hydrophobic unit-rich regions featuring π-π stacking and cation-π interactions into the hydrogels.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang, 110016, P. R. China.
It is a major challenge to obtain broadband microwave absorption (MA) properties using low dielectric or magnetic nanoparticle-decorated carbon composites due to the limited single conductive loss or polarization loss of the carbon materials used as substrates. Novel pure cellulose-derived graphite carbon (CGC) materials can be used as an exceptional substrate option due to their special defective graphitic carbon structure, which provides both conduction and polarization loss. Herein, CGC@ZnO composites were first synthesized by atomic layer deposition (ALD) for use as microwave absorbents.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Department of Chemical Engineering, Indian Institute of Science, Bengaluru, Karnataka 560012, India.
Heteropolar two-dimensional materials, including hexagonal boron nitride (hBN), are promising candidates for seawater desalination and osmotic power harvesting, but previous simulation studies have considered bare, unterminated nanopores in molecular dynamics (MD) simulations. There is presently a lack of force fields to describe functionalized nanoporous hBN in aqueous media. To address this gap, we conduct density functional theory (DFT)-based ab initio MD simulations of hBN nanopores surrounded by water molecules.
View Article and Find Full Text PDFACS Appl Mater Interfaces
January 2025
College of Biological, Chemical Sciences and Engineering, Jiaxing University, Jiaxing, Zhejiang 314001, China.
Asymmetric substitution is acknowledged as a straightforward yet potent approach for the optimization of small molecule acceptors (SMAs), thereby enhancing the power conversion efficiency (PCE) of organic solar cells (OSCs). In this work, we have successfully engineered and synthesized a novel asymmetric SMA, designated as Y6-R, which features a rhodanine-terminated inner side-chain. In devices with PM6 as the polymer donor, the asymmetric Y6-R demonstrated an impressive PCE of 18.
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