Decades of molecular simulation history proved that the Green-Kubo method for shear viscosity converges without any problems in atomic and simple molecular liquids, unlike liquids with high values of viscosity. In the case of highly viscous liquids, the time decomposition method was developed in 2015 by Maginn and co-authors [Y. Zhang, A. Otani, and E. J. Maginn, J. Chem. Theory Comput. 11, 3537-3546 (2015)] which allows us to improve the convergence of the Green-Kubo integral. In this paper, the contributions of intramolecular and intermolecular force field parts to the viscosity integral are discovered to gain the understanding of the Green-Kubo method. The n-alkanes from n-ethane to n-pentane at 330 K in the optimized potentials for liquid simulations-all atom force field are used as reference models. The dependencies of these contributions and decay times of the corresponding correlation functions on the chain length are observed. The nonequilibrium simulations are carried out to verify the Green-Kubo results. The obtained values of viscosity are compared with experimental data.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/1.5103265 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Failure modes and interaction mechanisms of tunnel under active landslide conditions.
Sci Rep
January 2025
China Academy of Railway Sciences Co. Ltd, Beijing, 100081, China.
The construction of tunnels can easily trigger the reactivation of old landslide bodies, posing a threat to the transportation safety. In this study, using methods such as engineering geological investigation, slope deformation monitoring, deep displacement monitoring, and numerical simulation, the interaction between landslides and tunnels was investigated from the perspective of landslide deformation and failure characteristics. The Walibie Tunnel (WLBT) of Shangri-La to Lijiang (XL) expressway was taken as an example.
View Article and Find Full Text PDFCombining Brillouin Light Scattering Spectroscopy and Machine-Learned Interatomic Potentials to Probe Mechanical Properties of Metal-Organic Frameworks.
J Phys Chem Lett
January 2025
Institute of Bioproducts and Paper Technology, Graz University of Technologyy, Inffeldgasse 23, 8010 Graz, Austria.
The mechanical properties of metal-organic frameworks (MOFs) are of high fundamental and practical relevance. A particularly intriguing technique for determining anisotropic elastic tensors is Brillouin scattering, which so far has rarely been used for highly complex materials like MOFs. In the present contribution, we apply this technique to study a newly synthesized MOF-type material, referred to as GUT2.
View Article and Find Full Text PDFSerosurvey of Bovine Viral Diarrhea Virus in Cattle in Southern Japan and Estimation of Its Transmissibility by Transient Infection in Nonvaccinated Cattle.
Viruses
January 2025
Laboratory of Microbiology, Department of Disease Control, Faculty of Veterinary Medicine, Hokkaido University, Kita 18, Nishi 9, Kita-Ku, Sapporo 060-0818, Hokkaido, Japan.
Bovine viral diarrhea (BVD) is caused by the BVD virus (BVDV) and has been reported worldwide in cattle. To estimate BVDV circulation among cattle where few BVD cases were reported in southern Japan, 1910 serum samples collected from 35 cattle farms without a BVD outbreak were investigated to detect antibodies against BVDV-1 and BVDV-2 using an indicator virus with a cytopathogenic effect and the luciferase gene, respectively. Neutralizing antibodies against BVDV-1 and BVDV-2 were detected more frequently in 18 vaccinated farms than in 17 nonvaccinated farms.
View Article and Find Full Text PDFMultiscale Numerical Study of Enhanced Ductility Ratios and Capacity in Carbon Fiber-Reinforced Polymer Concrete Beams for Safety Design.
Polymers (Basel)
January 2025
Department of Civil and Environmental Engineering, Ben-Gurion University of the Negev, Beer Sheva 8410501, Israel.
Rigid reinforced concrete (RC) frames are generally adopted as stiff elements to make the building structures resistant to seismic forces. However, a method has yet to be fully sought to provide earthquake resistance through optimizing beam and column performance in a rigid frame. Due to its high corrosion resistance, the integration of CFRP offers an opportunity to reduce frequent repairs and increase durability.
View Article and Find Full Text PDFNovel Ultrafiltration Polyethersulfone Membranes Blended with Carrageenan.
Polymers (Basel)
January 2025
Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Qatar Foundation, Doha P.O. Box 34110, Qatar.
The development of ultrafiltration (UF) polymeric membranes with high flux and enhanced antifouling properties bridges a critical gap in the polymeric membrane fabrication research field. In the present work, the preparation of novel PES membranes incorporated with carrageenan (CAR), which is a natural polymer derived from edible red seaweed, is reported for the first time. The PES/CAR membranes were prepared by using the nonsolvent-induced phase separation (NIPS) method at 0.
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!