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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.

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An Analysis of the Density and Patterns of the Solutions of Diophantine Equations of the Third Power

Grewal et al. | Oct 05, 2020

An Analysis of the Density and Patterns of the Solutions of Diophantine Equations of the Third Power

In this study, the authors sought to find out how many mathematical solutions there were to the Indian mathematician Ramanujan's formula, which is a3 + b3 + c3 = d3, and also quantify the densities its solutions. They wrote their own computer program to do so and kept values of a, b, and c less than 10,000. While conducting the analysis, they were also looking for perfect power taxicab numbers and their frequency. They were able to find solutions and densities for the equation. Additionally, while they found that most perfect cube taxicab numbers had a frequency of 2 or 3, they also found on number with a frequency of 42!

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Testing Different Polymers and Boron Nitride Nanotube Properties in Fabrication of Ion-selective Membranes

Yi et al. | Sep 28, 2020

Testing Different Polymers and Boron Nitride Nanotube Properties in Fabrication of Ion-selective Membranes

One largely untapped source of clean energy is the use of osmotic gradients where freshwater and saltwater are mixed, for example at estuaries. To harness such energy, charge-selective membranes are needed to separate the anions and cations in saltwater, establishing an electric potential like a battery. The objective of this study was twofold: to investigate the creation of the polymer matrix and test the properties of boron nitride nanotubes, as both are essential in the creation of an ion-selective membrane. Out of three polymer samples tested in this study, the mixture known as Soltech 704 showed the best resistance to etching, as well as the highest UV cure rate.

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