The original formula of Gibbs for the reversible work of critical nucleus formation is evaluated in three approximate ways for ordinary and heavy water. The least approximate way employs an equation of state to evaluate the pressure difference between the new and old phases. This form of the theory yields a temperature dependence for the nucleation rate close to that observed experimentally. This is a substantial improvement over the most commonly used (and most approximate) form of classical theory.
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http://dx.doi.org/10.1063/1.1806400 | DOI Listing |
J Phys Chem A
January 2025
Key Laboratory of Precision and Intelligent Chemistry, Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026, China.
Born-Oppenheimer molecular dynamics (BOMD) simulations are of great interest for the dynamic properties of molecular and solid systems. However, BOMD simulations necessitate not only an extensive period of dynamical evolution but also costly self-consistent-field (SCF) electronic structure calculations, especially for hybrid functional-based BOMD (H-BOMD) simulations within plane-wave basis sets. Here, we propose an improved always stable predictor-corrector (ASPC) method for the wave function extrapolation to accelerate the plane-wave H-BOMD simulations, named projected ASPC (PASPC), yielding a wave function closer to the actual solution space and efficiently reducing the number of SCF iterations at each MD step.
View Article and Find Full Text PDFSci Rep
January 2025
Faculty of Industrial and Systems Engineering, Tarbiat Modares University, Tehran, 4117-13114, Iran.
Humans encounter both natural and artificial radiation sources, including cosmic rays, primordial radionuclides, and radiation generated by human activities. These radionuclides can infiltrate the human body through various pathways, potentially leading to cancer and genetic mutations. A study was conducted using random sampling to assess the concentrations of radioactive isotopes and heavy metals in mineral water from Iran, consumable at Arak City.
View Article and Find Full Text PDFAnal Chem
January 2025
School of Architecture and Civil Engineering, Northeast Petroleum University, Daqing 163318, China.
Multithermal fluid (MTF) component ratios and injection parameters are critical inputs in offshore heavy oil development, such as injection adjustment and monitoring, productivity prediction, and generator combustion process optimization. We implement simultaneous in situ diagnostics of two emblematic injection parameters, the gas-water ratio (GWR) and noncondensable gases proportion (NCGP), in a pilot-scale environment. A system-level integration of a novel laser absorption spectroscopy multigas sensor system based on integrating stray radiation suppression and a circular cell-enhanced strategy is proposed.
View Article and Find Full Text PDFJ Environ Manage
January 2025
Department of Civil, Environmental and Geodetic Engineering, Ohio State University, Columbus, OH 43210, USA. Electronic address:
Pervious concrete has shown potential in neutralizing wastewater and stormwater, and this study was conducted to determine the effectiveness of pervious concrete at removing heavy metals and neutralizing acid from an AMD source. The removal of aluminum, manganese, iron, and copper from natural and synthetic AMD sources by pervious concrete cubes at beaker scale was tracked. Pervious concrete cylinders were also used to model length requirements for a permeable reactive barrier to treat field-scale AMD.
View Article and Find Full Text PDFWater Res
January 2025
The Key Lab of Pollution Control and Ecosystem Restoration in Industry Clusters, Ministry of Education, School of Environment and Energy, South China University of Technology, Guangzhou, 510006, PR China. Electronic address:
Acid mine drainage (AMD) is characterized by high concentrations of Fe(II) and Fe(III), which can be harnessed for the in-situ formation of schwertmannite, enabling the efficient immobilization of toxic heavy metals. However, existing biological and chemical methods for schwertmannite synthesis face significant challenges, including low Fe(II) oxidation rates and particularly limited Fe(III) precipitation efficiency in acidic environments. In this study, we develop a visible light-assisted photo-electrochemical (PEC) system that effectively overcomes these barriers.
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