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Quantitative definition of chemical synthetic pathway complexity of organic compounds

Baranwal et al. | Jun 19, 2023

Quantitative definition of chemical synthetic pathway complexity of organic compounds

Irrespective of the final application of a molecule, synthetic accessibility is the rate-determining step in discovering and developing novel entities. However, synthetic complexity is challenging to quantify as a single metric, since it is a composite of several measurable metrics, some of which include cost, safety, and availability. Moreover, defining a single synthetic accessibility metric for both natural products and non-natural products poses yet another challenge given the structural distinctions between these two classes of compounds. Here, we propose a model for synthetic accessibility of all chemical compounds, inspired by the Central Limit Theorem, and devise a novel synthetic accessibility metric assessing the overall feasibility of making chemical compounds that has been fitted to a Gaussian distribution.

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Efficient synthesis of superabsorbent beads using photopolymerization with a low-cost method

Wang et al. | Jun 09, 2023

Efficient synthesis of superabsorbent beads using photopolymerization with a low-cost method

Superabsorbent beads are remarkable, used throughout our daily lives for various practical applications. These beads, as suggested by their name, possess a unique ability to absorb and retain large quantities of liquids. This characteristic of absorbency makes them essential throughout the medical field, agriculture, and other critical industries as well as in everyday products. To create these beads, the process of photopolymerization is fast growing in favor with distinct advantages of cost efficiency, speed, energy efficiency, and mindfulness towards the environment. In this article, researchers explore the pairing of cheap monomers with accessible equipment for creation of superabsorbent beads via the photopolymerization process. This research substantially demonstrates the successful application of photopolymerization in producing highly absorbent beads in a low-cost context, thereby expanding the accessibility of this process for creating superabsorbent beads in both research and practical applications.

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Reduce the harm of acid rain to plants by producing nitrogen fertilizer through neutralization

Xu et al. | Apr 25, 2023

Reduce the harm of acid rain to plants by producing nitrogen fertilizer through neutralization
Image credit: Ave Calvar Martinez, pexels.com

The phenomenon of dying trees and plants in areas affected by acid rain has become increasingly problematic in recent times. Is there any method to efficiently utilize the rainwater and reduce the harmfulness of acid rain or make it beneficial to plants? This study aimed to investigate the potential of neutralizing acid rainwater infiltrating the soil to increase soil pH, produce beneficial salts for plants, and support better plant growth. To test this hypothesis, precipitation samples were collected from six states in the U.S. in 2022, and the pH of the acid rain was measured to obtain a representative pH value for the country. Experiments were then conducted to simulate the neutralization of acid rain and the subsequent change in soil pH levels. To evaluate the effectiveness and feasibility of this method, cat grass was planted in pots of soil soaked with solutions mimicking acid rain, with control and experimental groups receiving neutralizing agents (ammonium hydroxide) or not. Plant growth was measured by analyzing the height of the plants. Results demonstrated that neutralizing agents were effective in improving soil pH levels and that the resulting salts produced were beneficial to the growth of the grass. The findings suggest that this method could be applied on a larger agricultural scale to reduce the harmful effects of acid rain and increase agricultural efficiency.

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Examination of the underlying chemical physics of the Mpemba effect in water and other liquids

Khan et al. | Apr 20, 2023

Examination of the underlying chemical physics of the Mpemba effect in water and other liquids
Image credit: D koi

Counterintuitive in nature, the Mpemba effect asserts that hot liquid freezes faster than cold liquid. While noted throughout history by scientific minds like Aristotle, the phenomenon remains in contention with varying hypotheses for the effect proposed alongside the effect’s rise in popularity. Contributing to the research efforts surrounding the Mpemba effect, the authors in this article explore the effect in different liquids ranging in physical properties and intermolecular forces to determine potential parameters attributable to producing the Mpemba effect.

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Linearity of piezoelectric response of electrospun polymer-based (PVDF) fibers with barium titanate nanoparticles

Nichitiu et al. | Feb 13, 2023

Linearity of piezoelectric response of electrospun polymer-based (PVDF) fibers with barium titanate nanoparticles

Here, seeking to develop an understanding of the properties that determine the viability of piezoelectric flexible materials for applications in electro-mechanical sensors, the authors investigated the effects of the inclusion BaTiO3 nanoparticles in electrospun Polyvinyledene Fluoride. They found the voltage generated had a piecewise linear dependence on the applied force at a few temperatures.

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Singlet oxygen production analysis of reduced berberine analogs via NMR spectroscopy

Su et al. | Feb 10, 2023

Singlet oxygen production analysis of reduced berberine analogs via NMR spectroscopy

Berberine is a natural product isoquinoline alkaloid derived from plants of the genus Berberis. When exposed to photoirradiation, it produces singlet oxygen through photosensitization of triplet oxygen. Through qNMR analysis of 1H NMR spectra gathered through kinetic experiments, we were able to track the generation of a product between singlet oxygen and alpha terpinene, allowing us to quantitatively measure the photosensitizing properties of our scaffolds.

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Hybrid Quantum-Classical Generative Adversarial Network for synthesizing chemically feasible molecules

Sikdar et al. | Jan 10, 2023

Hybrid Quantum-Classical Generative Adversarial Network for synthesizing chemically feasible molecules

Current drug discovery processes can cost billions of dollars and usually take five to ten years. People have been researching and implementing various computational approaches to search for molecules and compounds from the chemical space, which can be on the order of 1060 molecules. One solution involves deep generative models, which are artificial intelligence models that learn from nonlinear data by modeling the probability distribution of chemical structures and creating similar data points from the trends it identifies. Aiming for faster runtime and greater robustness when analyzing high-dimensional data, we designed and implemented a Hybrid Quantum-Classical Generative Adversarial Network (QGAN) to synthesize molecules.

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Heat impact to food’s shelf life - An example of milk

Xu et al. | Dec 13, 2022

Heat impact to food’s shelf life - An example of milk

Food spoilage happens when food is not kept in a good storage condition. Qualitatively estimating the shortened shelf life of food could reduce food waste. In this study, we tested the impact of heat on milk shelf life. Our results showed that an exposure at room temperature (25°C) for 3.2 hours will decrease the shelf life of milk by one day.

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