Impact of volatile organic compounds on chromium containing atmospheric particulate: insights from molecular dynamics simulations

Shah, Dhawal; Karibayev, Mirat; Adotey, Enoch Kwasi; Torkmahalleh, Mehdi Amouei

doi:10.1038/s41598-020-74522-x

Cited by 13 publications

(6 citation statements)

References 38 publications

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“…LINCS constraint algorithm was implemented for all bonds during the simulation. Long-range interactions computed via Particle Mesh Ewald summation [30], [31]. In addition, V-rescale method was maintaining temperature, and Berendsen pressure coupling was maintaining system pressure.…”

Section: All-atom Classical MD Simulationsmentioning

confidence: 99%

Studying the Formation of Choline Chloride- and Glucose-Based Natural Deep Eutectic Solvent at the Molecular Level

Sailau

Almas²,

Aldongarov³

et al. 2022

J Mol Model

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In our work, we have studied the formation of choline chloride based NADESs using DFT calculations, and all-atom classical Molecular Dynamics (MD) simulations. In our DFT calculations, the ground state geometry optimizations were performed in the gas phase using DFT B3LYP 6-31+G(d) level of theory.Moreover, all-atom classical Molecular Dynamics simulations were implemented using Gromos force eld. The DFT calculation results revealed the formation of NADESs via formation (creation) of binding between chlorine and choline, and chlorine and glucose. Next, the results of all-atom classical Molecular Dynamics simulations, based on the time average of the equilibrated production run of MD simulations, stated that the nitrogen atom of choline ion, and chloride ion have greater interactions, while chloride ion have also greater interaction with glucose during formation of NADES. HighlightsIntermolecular interactions of NADES were studied by DFT calculations and all-atom classical Molecular Dynamics simulations.

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Section: All-atom Classical MD Simulationsmentioning

confidence: 99%

Studying the Formation of Choline Chloride- and Glucose-Based Natural Deep Eutectic Solvent at the Molecular Level

Sailau

Almas²,

Aldongarov³

et al. 2022

J Mol Model

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“…The shifts in chemical composition throughout the lower atmosphere of the Earth, as well as substantial alterations in chemical composition in its upper atmosphere (Kirk‐Davidoff, 2018 ; Shah et al., 2020 ), and subsequent continuous change of the climate, are one of the factors that affect biodiversity and the human population. It is especially relevant to analyze the possible changes in the occurrences of small mammals possibly carrying the plague.…”

Section: Discussionmentioning

confidence: 99%

Mapping Plague Risk Using Super Species Distribution Models and Forecasts for Rodents in the Zhambyl Region, Kazakhstan

Rametov,

Steiner,

Bizhanova

et al. 2023

GeoHealth

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One of the most extensive natural plague centers, or foci, is located in Central Asia, in particular, the Zhambyl region in Southern Kazakhstan. Here, we conducted plague surveillance from 2000 to 2020 in the Zhambyl region in Kazakhstan and confirmed 3,072 cases of infected wild animals. We used Species Distribution Modeling by employing MaxEnt, and identified that the natural plague foci are primarily located in the Moiynqum, Betpaqdala, and Tauqum Deserts. The Zhambyl region's central part, including the Moiynqum and Sarysu districts, has a high potential risk of plague outbreak for the rural towns and villages. Since the phenomenon of climate change has been identified as a determinant that affects the rodent populations, thereby elevating the likelihood of an outbreak of plague, we investigated the potential dissemination routes of the disease under the changing climate conditions, thus creating Species Distribution Forecasts for the rodent species in southern part of Kazakhstan for the year 2100. By 2100, in case of increasing temperatures, the range of host species is likely to expand, leading to a higher risk of plague outbreaks. The highest risk of disease transmission can be expected at the outer limits of the modeled total distribution range, where infection rates are high, but antibody presence is low, making many species susceptible to the pathogen. To mitigate the risk of a potential plague outbreak, it is necessary to implement appropriate sanitary‐epidemiological measures and climate mitigation policies.

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“…After equilibration, MD simulations were run for 10 ns at a temperature and pressure of 298 K and 1 bar, using periodic boundary conditions in all directions [23]. Additional information about the MD simulations was taken from our published work [24].…”

Section: Methodsmentioning

confidence: 99%

Implementation of molecular modeling to investigate ion transportation in proton exchange membranes comprising graphene oxide and polyacrylate nanocomposites

Kemelbekova

2023

phst

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Proton exchange membranes (PEMs) play a critical role in various energy conversion devices, such as fuel cells. Developing advanced PEMs with improved hydronium ion transportation and chemical stability is essential for enhancing the performance and durability of these devices. In this research project, we focus on the development and molecular modeling study of a novel composite material based on poly(acrylic acid) and graphene oxide for application as a high-performance proton exchange membrane. The need for better PEMs has led us to explore the potential of combining poly(acrylic acid) and graphene oxide, as both materials offer unique advantages in terms of proton conductivity and mechanical strength. Our goal is to investigate how these two components interact and synergize to enhance the overall performance of the PEM, particularly in challenging operating conditions. To achieve this, classical all-atom Molecular Dynamics (MD) simulations using Gromacs software were employed. The simulations allowed us to study the formation mechanism of the poly(acrylic acid) and graphene oxide composite material and its application in facilitating hydronium ion transportation within the PEM. Our simulation results revealed fascinating insights into the composite material's behavior. Notably, we observed the emergence of new interactions between poly(acrylate) oligomers and graphene oxide layers, evident from the analysis of interaction energy values. These interactions contribute to the material's enhanced transport properties, making it promising for PEM applications. Moreover, we assessed the mobility of hydronium ions in the graphene oxide and polyacrylate nanocomposite-based PEM and found it comparable to the mobility in traditional poly(acrylate)-based PEMs.

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Impact of volatile organic compounds on chromium containing atmospheric particulate: insights from molecular dynamics simulations

Cited by 13 publications

References 38 publications

Studying the Formation of Choline Chloride- and Glucose-Based Natural Deep Eutectic Solvent at the Molecular Level

Studying the Formation of Choline Chloride- and Glucose-Based Natural Deep Eutectic Solvent at the Molecular Level

Mapping Plague Risk Using Super Species Distribution Models and Forecasts for Rodents in the Zhambyl Region, Kazakhstan

Implementation of molecular modeling to investigate ion transportation in proton exchange membranes comprising graphene oxide and polyacrylate nanocomposites

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