scholarly journals First-principles study of the infrared spectrum in liquid water from a systematically improved description of H-bond network

2019 ◽  
Vol 99 (20) ◽  
Author(s):  
Jianhang Xu ◽  
Mohan Chen ◽  
Cui Zhang ◽  
Xifan Wu
Keyword(s):  
Infrared Spectrum ◽  
Liquid Water ◽  
First Principles ◽  
First Principles Study ◽  
Bond Network

First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals

2011 ◽  
Vol 7 (5) ◽  
pp. 1443-1449 ◽  
Author(s):  
Cui Zhang ◽  
Davide Donadio ◽  
François Gygi ◽  
Giulia Galli
Keyword(s):  
Infrared Spectrum ◽  
Liquid Water ◽  
First Principles ◽  
Density Functionals

scholarly journals Similarities and differences between potassium and ammonium ions in liquid water: a first-principles study

2020 ◽  
Vol 22 (4) ◽  
pp. 2540-2548 ◽  
Author(s):  
Fikret Aydin ◽  
Cheng Zhan ◽  
Cody Ritt ◽  
Razi Epsztein ◽  
Menachem Elimelech ◽  
...  
Keyword(s):  
Liquid Water ◽  
First Principles ◽  
Emerging Technologies ◽  
Water Desalination ◽  
Ion Solvation ◽  
Ammonium Ions ◽  
First Principles Study ◽  
Similarities And Differences

Understanding ion solvation in liquid water is critical in optimizing materials for a wide variety of emerging technologies, including water desalination and purification.

Strain tuned high thermal conductivity in boron phosphide at nanometer length scales – a first-principles study

2020 ◽  
Vol 22 (36) ◽  
pp. 20914-20921 ◽  
Author(s):  
Rajmohan Muthaiah ◽  
Jivtesh Garg
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
High Thermal Conductivity ◽  
Biaxial Strain ◽  
Length Scales ◽  
First Principles Study ◽  
Boron Phosphide

We report novel pathways to significantly enhance the thermal conductivity at nanometer length scales in boron phosphide through biaxial strain.

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