Related Experiment Video
Updated: Mar 29, 2026

Preparation and Reactivity of a Triphosphenium Bromide Salt: A Convenient and Stable Source of PhosphorusI
Published on: November 22, 2016
Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP)
Damien J Carter1, Andrew L Rohl1, Julian D Gale1
1Nanochemistry Research Institute, Department of Applied Chemistry, Curtin University of Technology, GPO Box U1987, Perth, Western Australia 6845, Australia, School of Physics, The University of Sydney, Sydney, New South Wales, Australia, and iVEC, The hub of advanced computing in Western Australia, 26 Dick Perry Avenue, Technology Park, Kensington, Western Australia, Australia.
Abstract:
We have used density functional calculations to examine the (101) surfaces of KDP, under vacuum, nitrogen, and aqueous conditions, and these simulations are found to agree well with nanoscale experimental studies demonstrating that the density functional calculations are providing a good description of the surfaces of this complex inorganic salt.
More Related Videos
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Related Concept Videos
Intermolecular Forces
Weak Base Solutions
Overview of Advanced Functional Groups
Functional groups are groups of atoms with specific chemical properties that occur within organic molecules and are sometimes denoted as “R”. Functional groups can “functionalize” a compound by enabling it to adopt different physical and chemical properties.
Types of Advanced Functional Groups
The table below summarizes some of the major functional groups in organic chemistry.
Polyprotic Acids