We present results of gas phase cluster and liquid water simulations from the recently determined VRT(ASP-W)III water dimer potential energy surface (the third fitting of the Anisotropic Site Potential with Woermer dispersion to vibration-rotation-tunnelling data). VRT(ASP-W)III is shown to not only be a model of high 'spectroscopic' accuracy for the water dimer, but also makes accurate predictions of vibrational ground-state properties for clusters up through the hexamer. Results of ambient liquid water simulations from VRT(ASP-W)III are compared with those from ab initio molecular dynamics, other potentials of 'spectroscopic' accuracy and with experiment. The results herein represent the first time to the authors' knowledge that a 'spectroscopic' potential surface is able to correctly model condensed phase properties of water.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1098/rsta.2004.1504 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Complete Breakup of Liquids into Ultrafine Droplets by Grid Turbulence.
Nano Lett
January 2025
State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084, China.
Ultrafine droplets are crucial in materials processing and nanotechnology, with applications in nanoparticle preparation, water evaporation, nanodrug delivery, nanocoating, among numerous others. While the potential of turbulent gas flow to enhance liquid breakup is acknowledged, constructing turbulence-driven atomizers for ultrafine droplets remains challenging. Herein, we report the innovation of grid-turbulence atomization (GTA), which employs a rotating mesh to deliver liquid and an air knife to spray ultrafine droplets.
View Article and Find Full Text PDFElectrochemical Cycling of Liquid Organic Hydrogen Carriers as a Sustainable Approach for Hydrogen Storage and Transportation.
ACS Sustain Chem Eng
January 2025
Department of Chemical Engineering, The City College of New York, CUNY, New York, New York 10031, United States.
Hydrogen (H), as a high-energy-density molecule, offers a clean solution to carry energy. However, the high diffusivity and low volumetric density of H pose a challenge for long-term storage and transportation. Liquid organic hydrogen carriers (LOHCs) have been suggested as a strategic way to store and transport hydrogen in stable molecules.
View Article and Find Full Text PDFOrganic Micropollutants in Waterways of a Large-Scale Water Diversion Project: Insights from Nontarget Screening and "Community" Analysis.
Environ Sci Technol
January 2025
Key Laboratory of Water and Sediment Sciences, Ministry of Education, College of Environmental Sciences and Engineering, Peking University, Beijing 100871, China.
Large-scale water diversion projects are essential for meeting the needs of water-stressed regions, necessitating an evaluation of their impact on water quality and aquatic ecosystems. This study provides the first snapshots of organic micropollutants (OMPs) along the 1466 km Eastern Route of China's South-to-North Water Diversion Project. Using nontarget analysis with ultrahigh-performance liquid chromatography and high-resolution mass spectrometry, we identified and quantified 357 OMPs from water samples collected during the water diversion period (WDP) and the nonwater diversion period (NWDP).
View Article and Find Full Text PDFFluorine-Free Nanofiber/Network Membranes with Interconnected Tortuous Channels for High-Performance Liquid-Repellency and Breathability.
ACS Nano
January 2025
Innovation Center for Textile Science and Technology, College of Textiles, Donghua University, Shanghai 200051, China.
The excessive use of fluoride in fibrous membranes poses significant bioaccumulative threats to the environment and human health. However, most existing membranes used in protective clothing and desalination systems show high fluorine dependence and inevitable trade-offs between liquid repellency and breathability. Herein, fluorine-free bonded scaffolded nanofiber/network membranes are developed using the electro-coating-netting technique to achieve high-performance liquid-repellency and breathability.
View Article and Find Full Text PDFProjected Wave Function Extrapolation Scheme to Accelerate Plane-Wave Hybrid Functional-Based Born-Oppenheimer Molecular Dynamics Simulations.
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 PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!