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Overview

Scientific evidence sustains PM_2.5 particles' inhalation may generate harmful impacts on human beings' health; therefore, their monitoring in ambient air is of paramount relevance in terms of public health. Due to the limited number of fixed stations within the air quality monitoring networks, development of methodological frameworks to model ambient air PM_2.5 particles is primordial to providing additional information on PM_2.5 exposure and its trends. In this sense, this work aims to offer a global easily-applicable tool to estimate ambient air PM_2.5 as a function of meteorological conditions using a multivariate analysis. Daily PM_2.5 data measured by 84 fixed monitoring stations and meteorological data from ERA5 (ECMWF Reanalysis v5) reanalysis daily based data between 2000 and 2021 across the United Kingdom were attended to develop the suggested approach. Data from January 2017 to December 2020 were employed to build a mathematical expression that related the dependent variable (PM_2.5) to predictor ones (sea-level pressure, planetary boundary layer height, temperature, precipitation, wind direction and speed), while 2021 data tested the model. Evaluation indicators evidenced a good performance of model (maximum values of RMSE, MAE and MAPE: 1.80 µg/m³, 3.24 µg/m³, and 20.63%, respectively), compiling the current legislation's requirements for modelling ambient air PM_2.5 concentrations. A retrospective analysis of meteorological features allowed estimating ambient air PM_2.5 concentrations from 2000 to 2021. The highest PM_2.5 concentrations relapsed in the Mid- and Southlands, while Northlands sustained the lowest concentrations.

31 Dec 2024·International Journal of Ambient Energy

Electric vehicles and the operation of multi-carrier energy systems in the smart grid: a review study

Author: Samadi, Mahdi ; Lotfi, Hossein ; Nikkhah, Mohammad Hassan

01 Dec 2024·Journal of Molecular Graphics and Modelling

Density functional theory and molecular dynamics simulation of water molecules confined between two-dimensional graphene oxide surfaces

Article

Author: Abbaspour, Mohsen ; Morsali, Ali

In this work, the interaction potentials of water molecule with the two-dimensional graphene oxide (GO) surfaces containing epoxy groups have been determined using the M06-2X/6-31g (d,p) level of theory at different orientations and separations and fitted to the Born-Huggins-Meyer (BHM) potential. Good agreements were found between the computed and the well-known OPLS-AA and Dreiding potentials. We have also used some calculated potentials and the well-known models in the molecular dynamics (MD) simulations. Our results showed that some of the calculated force fields for both 2D GO structures almost represent similar results of average number of hydrogen bonds (), radial distribution functions (RDF), self-diffusion coefficient, and angle distribution function (ADF) with the OPLS-AA and Dreiding models which are due to their agreements of the interaction potentials. However, some models in both GO systems represent different results because of their shifted potentials to the larger distances. Our results also showed that the confined water molecules tend to orient toward the epoxy groups on the GO surfaces and the distributions at the angles of θ = 0^o (or θ = 180^o) is more than the other distributions. The water molecules confined between the bent GO surfaces showed less diffusion coefficients than the flat structure.

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