scholarly journals Liquid-vapor phase relations in the Si-O system: A calorically constrained van der Waals-type model

2016 ◽  
Vol 121 (9) ◽  
pp. 1641-1666 ◽  
Author(s):  
James A. D. Connolly
Keyword(s):  
Vapor Phase ◽  
Van Der Waals ◽  
Phase Relations ◽  
Type Model ◽  
System A ◽  
Liquid Vapor

uMBD: A Materials-Ready Dispersion Correction that Uniformly Treats Metallic, Ionic, Covalent, and van der Waals Bonding

2019 ◽  
Author(s):  
Minho Kim ◽  
won june kim ◽  
Tim Gould ◽  
Eok Kyun Lee ◽  
Sébastien Lebègue ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Electrode Materials ◽  
Full Range ◽  
Van Der Waals ◽  
Dft Method ◽  
Dispersion Correction ◽  
Computational Overhead ◽  
System A ◽  
Battery Design

<p>Materials design increasingly relies on first-principles calculations for screening important candidates and for understanding quantum mechanisms. Density functional theory (DFT) is by far the most popular first-principles approach due to its efficiency and accuracy. However, to accurately predict structures and thermodynamics, DFT must be paired with a van der Waals (vdW) dispersion correction. Therefore, such corrections have been the subject of intense scrutiny in recent years. Despite significant successes in organic molecules, no existing model can adequately cover the full range of common materials, from metals to ionic solids, hampering the applications of DFT for modern problems such as battery design. Here, we introduce a universally optimized vdW-corrected DFT method that demonstrates an unbiased reliability for predicting molecular, layered, ionic, metallic, and hybrid materials without incurring a large computational overhead. We use our method to accurately predict the intercalation potentials of layered electrode materials of a Li-ion battery system – a problem for which the existing state-of-the-art methods fail. Thus, we envisage broad use of our method in the design of chemo-physical processes of new materials.</p>

scholarly journals Submersible Soft‐Robotic Platform for Noise‐Free Hovering Utilizing Liquid–Vapor Phase Transition

2021 ◽  
Vol 3 (1) ◽  
pp. 2170013
Author(s):  
Jie Han ◽  
Weitao Jiang ◽  
Hongjian Zhang ◽  
Biao Lei ◽  
Lanlan Wang ◽  
...  
Keyword(s):  
Phase Transition ◽  
Vapor Phase ◽  
Robotic Platform ◽  
Liquid Vapor

Atomistic and macroscopic characterization of nanoscale thin film liquid-vapor phase change phenomena

2021 ◽  
Vol 170 ◽  
pp. 107159
Author(s):  
Md Muntasir Alam ◽  
Md Shajedul Hoque Thakur ◽  
Mahmudul Islam ◽  
Mohammad Nasim Hasan ◽  
Yuichi Mitsutake ◽  
...  
Keyword(s):  
Thin Film ◽  
Phase Change ◽  
Vapor Phase ◽  
Nanoscale Thin Film ◽  
Phase Change Phenomena ◽  
Liquid Vapor
Sign in / Sign up

Export Citation Format

Share Document