Browse Articles

Synthesis of sodium alginate composite bioplastic films

Kim et al. | Sep 17, 2024

Synthesis of sodium alginate composite bioplastic films

The authors looked at the development of biodegradable bioplastic and its features compared to PET packaging films. They were able to develop a biodegradable plastic with sodium alginate that dissolved in water and degrade in microbial conditions while also being transparent and flexible similar to current plastic films.

Read More...

Impact of carbon number and atom number on cc-pVTZ Hartree-Fock Energy and program runtime of alkanes

Pan et al. | Mar 06, 2024

Impact of carbon number and atom number on cc-pVTZ Hartree-Fock Energy and program runtime of alkanes
Image credit: The authors

It's time-consuming to complete the calculations that are used to study nuclear reactions and energy. To uncover which computational chemistry tools are useful for this challenge, Pan, Vaiyakarnam, Li, and McMahan investigated whether the Python-based Simulations of Chemistry Framework’s Hartree-Fock (PySCF) method is an efficient and accurate way to assess alkane molecules.

Read More...

Machine learning predictions of additively manufactured alloy crack susceptibilities

Gowda et al. | Nov 12, 2024

Machine learning predictions of additively manufactured alloy crack susceptibilities

Additive manufacturing (AM) is transforming the production of complex metal parts, but challenges like internal cracking can arise, particularly in critical sectors such as aerospace and automotive. Traditional methods to assess cracking susceptibility are costly and time-consuming, prompting the use of machine learning (ML) for more efficient predictions. This study developed a multi-model ML pipeline that predicts solidification cracking susceptibility (SCS) more accurately by considering secondary alloy properties alongside composition, with Random Forest models showing the best performance, highlighting a promising direction for future research into SCS quantification.

Read More...

A land use regression model to predict emissions from oil and gas production using machine learning

Cao et al. | Mar 24, 2023

A land use regression model to predict emissions from oil and gas production using machine learning

Emissions from oil and natural gas (O&G) wells such as nitrogen dioxide (NO2), volatile organic compounds (VOCs), and ozone (O3) can severely impact the health of communities located near wells. In this study, we used O&G activity and wind-carried emissions to quantify the extent to which O&G wells affect the air quality of nearby communities, revealing that NO2, NOx, and NO are correlated to O&G activity. We then developed a novel land use regression (LUR) model using machine learning based on O&G prevalence to predict emissions.

Read More...

A new therapy against MDR bacteria by in silico virtual screening of Pseudomonas aeruginosa LpxC inhibitors

Liu et al. | Apr 27, 2022

A new therapy against MDR bacteria by <em>in silico</em> virtual screening of <em>Pseudomonas aeruginosa</em> LpxC inhibitors

Here, seeking to address the growing threat of multidrug-resistant bacteria (MDR). the authors used in silico virtual screening to target MDR Pseudomonas aeruginosa. They considered a key protein in its biosynthesis and virtually screened 20,000 candidates and 30 derivatives of brequinar. In the end, they identified a possible candidate with the highest degree of potential to inhibit the pathogen's lipid A synthesis.

Read More...
JanuaryFebruaryMarchAprilMayJuneJulyAugustSeptemberOctoberNovemberDecember
JanuaryFebruaryMarchAprilMayJuneJulyAugustSeptemberOctoberNovemberDecember
JanuaryFebruaryMarchAprilMayJuneJulyAugustSeptemberOctoberNovemberDecember
JanuaryFebruaryMarchAprilMayJuneJulyAugustSeptemberOctoberNovemberDecember