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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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Modeling and optimization of epidemiological control policies through reinforcement learning

Rao et al. | May 23, 2023

Modeling and optimization of epidemiological control policies through reinforcement learning

Pandemics involve the high transmission of a disease that impacts global and local health and economic patterns. Epidemiological models help propose pandemic control strategies based on non-pharmaceutical interventions such as social distancing, curfews, and lockdowns, reducing the economic impact of these restrictions. In this research, we utilized an epidemiological Susceptible, Exposed, Infected, Recovered, Deceased (SEIRD) model – a compartmental model for virtually simulating a pandemic day by day.

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Effect of Increasing Concentrations of Cannabidiol (CBD) on Hatching, Survival and Development of Artemia salina

Rabbani et al. | Jul 27, 2020

Effect of Increasing Concentrations of Cannabidiol (CBD) on Hatching, Survival and Development of <em>Artemia salina</em>

Cannabidiol, or CBD, is a widely available over the counter treatment used for various medical conditions. However, CBD exerts its effects on the endocannabinoid system, which is involved in neural maturation, and could potentially have adverse effects on brain development. Here, the impact of CBD on the development of brine shrimp (Artemia salina) was assessed. Differences in dose responses were observed.

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Optimizing surface contact area and electrolyte type to develop a more effective rechargeable battery

Rajapakse et al. | Oct 27, 2024

Optimizing surface contact area and electrolyte type to develop a more effective rechargeable battery
Image credit: Rajapakse and Rajapakse 2024.

Rechargeable batteries are playing an increasingly prominent role in our lives due to the ongoing transition from fossil energy sources to green energy. The purpose of this study was to investigate variables that impact the effectiveness of rechargeable batteries. Alkaline (non-rechargeable) and rechargeable batteries share common features that are critical for the operation of a battery. The positive and negative electrodes, also known as the cathode and anode, are where the energy of the battery is stored. The electrolyte is what facilitates the transfer of cations and anions in a battery to generate electricity. Due to the importance of these components, we felt that a systematic investigation examining the surface area of the cathode and anode as well the impact of electrolytes with different properties on battery performance was justified. Utilizing a copper cathode and aluminum anode coupled with a water in salt electrolyte, a model rechargeable battery system was developed to test two hypotheses: a) increasing the contact area between the electrodes and electrolyte would improve battery capacity, and b) more soluble salt-based electrolytes would improve battery capacity. After soaking in an electrolyte solution, the battery was charged and the capacity, starting voltage, and ending voltage of each battery were measured. The results of this study supported our hypothesis that larger anode/cathodes surface areas and more ionic electrolytes such as sodium chloride, potassium chloride and potassium sulfate resulted in superior battery capacity. Incorporating these findings can help maximize the efficiency of commercial rechargeable batteries.

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Integrated Ocean Cleanup System for Sustainable and Healthy Aquatic Ecosystems

Anand et al. | Nov 14, 2020

Integrated Ocean Cleanup System for Sustainable and Healthy Aquatic Ecosystems

Oil spills are one of the most devastating events for marine life. Finding ways to clean up oil spills without the need for harsh chemicals could help decrease the negative impact of such spills. Here the authors demonstrate that using a combination of several biodegradable substances can effectively adsorb oil in seawater in a laboratory setting. They suggest further exploring the potential of such a combination as a possible alternative to commonly-used non-biodegradable substances in oil spill management.

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Applying centrality analysis on a protein interaction network to predict colorectal cancer driver genes

Saha et al. | Nov 18, 2023

Applying centrality analysis on a protein interaction network to predict colorectal cancer driver genes

In this article the authors created an interaction map of proteins involved in colorectal cancer to look for driver vs. non-driver genes. That is they wanted to see if they could determine what genes are more likely to drive the development and progression in colorectal cancer and which are present in altered states but not necessarily driving disease progression.

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