Cover Image

The Wetting of H$_2$O by CO$_2$

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Brookes, Samuel G. H., Kapil, Venkat, Schran, Christoph, Michaelides, Angelos
Format:	Preprint
Published:	2024
Subjects:	Materials Science Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

CO2 Hydration at the Air-Water Interface: A Surface-Mediated 'In and Out' Mechanism
by: Brookes, Samuel G. H., et al.
Published: (2025)

Nanoconfined superionic water is a molecular superionic
by: Coles, Samuel W., et al.
Published: (2025)

Introduction to machine learning potentials for atomistic simulations
by: Thiemann, Fabian L., et al.
Published: (2024)

An accurate and efficient framework for modelling the surface chemistry of ionic materials
by: Shi, Benjamin X., et al.
Published: (2024)

Mechanisms for the Formation of Active Sites in Single-Atom Alloys
by: Karageorgiou, Ioannis, et al.
Published: (2025)

Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies
by: Kaur, Harveen, et al.
Published: (2024)

Quasi-one-dimensional hydrogen bonding in nanoconfined ice
by: Ravindra, Pavan, et al.
Published: (2023)

Efficient first-principles modeling of complex molecular crystals at sub-chemical accuracy
by: Shi, Benjamin X., et al.
Published: (2026)

Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water
by: O'Neill, Niamh, et al.
Published: (2025)

When Is Nanoconfined Water Different From Interfacial Water?
by: Advincula, Xavier R., et al.
Published: (2025)

The first-principles phase diagram of monolayer nanoconfined water
by: Kapil, Venkat, et al.
Published: (2021)

How accurate are simulations and experiments for the lattice energies of molecular crystals?
by: Della Pia, Flaviano, et al.
Published: (2024)

Interaction between water and carbon nanostructures: How good are current density functional approximations?
by: Brandenburg, Jan Gerit, et al.
Published: (2019)

From Accurate Quantum Chemistry to Converged Thermodynamics for Ion Pairing in Solution
by: O'Neill, Niamh, et al.
Published: (2026)

Vibrational Spectra of Materials and Molecules from Partially-Adiabatic Elevated-Temperature Centroid Molecular Dynamics
by: Castro, Jorge, et al.
Published: (2025)

Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters
by: Shi, Benjamin X., et al.
Published: (2023)

The Good, the Bad, and the Ugly of Atomistic Learning for "Clusters-to-Bulk" Generalization
by: Gawkowski, Mikołaj J., et al.
Published: (2025)

Protons accumulate at the graphene-water interface
by: Advincula, Xavier R., et al.
Published: (2024)

Modeling the structural and thermal properties of loaded metal-organic frameworks. An interplay of quantum and anharmonic fluctuations
by: Kapil, Venkat, et al.
Published: (2019)

To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water
by: O'Neill, Niamh, et al.
Published: (2023)

H2O and CO2 sorption in ion exchange sorbents: distinct interactions in amine versus quaternary ammonium materials
by: Tomaraei, Golnaz Najaf, et al.
Published: (2025)

Cutting Through the Noise: On-the-fly Outlier Detection for Robust Training of Machine Learning Interatomic Potentials
by: Lam, Terry C. W., et al.
Published: (2026)

A combined statistical mechanical and ab initio approach to understanding H2O/CO2 co-adsorption in mmen-Mg2(dobpdc)
by: Owens, Jonathan R., et al.
Published: (2025)

Scattering of CO from Vacant-MoSe$_2$ with O Adsorbates: Is CO$_2$ Formed?
by: Bombín, Raúl, et al.
Published: (2024)

Third-Body Stabilization of Supercritical CO2 in CO Oxidation: Development and Application of a ReaxFF Force Field for the CO/O/CO2 System
by: Chowdhury, Emdadul Haque, et al.
Published: (2025)

Room temperature detection of the (H2)2 dimer
by: Fleurbaey, H., et al.
Published: (2024)

CO$_2$ Dissociative Sticking on Cu(110)
by: Gonzalez, Federico J., et al.
Published: (2025)

Tuning the properties of metal surfaces by alloying: a DFT study of H2, O2, and H2O adsorption on Ni-Fe surfaces
by: Li, Changyuan, et al.
Published: (2024)

How reproducible are first-principles simulations of liquid water?
by: ONeill, Niamh, et al.
Published: (2026)

Harmonic-to-anharmonic thermodynamic integration made simple using REG TI
by: Kapil, Venkat
Published: (2026)

Breaking the Air-Water Paradigm: Ion Behavior at Hydrophobic Solid-Water Interfaces
by: Advincula, Xavier R., et al.
Published: (2025)

Gas-solid Reaction Dynamics on Li$_6$PS$_5$Cl Surfaces: A Case Study of the Influence of CO$_2$ and CO$_2$/O$_2$ Atmospheres Using AIMD and MLFF Simulations
by: Li, Zicun, et al.
Published: (2025)

Machine Learning, Density Functional Theory, and Experiments to Understand the Photocatalytic Reduction of CO$_2$ by CuPt/TiO$_2$
by: Sumaria, Vaidish, et al.
Published: (2024)

How reactive is water at the nanoscale and how to control it?
by: Advincula, Xavier R., et al.
Published: (2025)

Improvement of H$_2$O$_2$ electrogeneration using a Vulcan XC72 carbon-based electrocatalyst modified with Ce-doped Nb$_2$O$_5$
by: Trench, Aline B., et al.
Published: (2025)

Entropy governs the structure and reactivity of water dissociation under electric fields
by: Litman, Yair, et al.
Published: (2025)

Insights into $CO_{2}$ activation on defective ZnS surfaces
by: de Oliveira, P. R. A, et al.
Published: (2026)

Assessing Vibrational Frequencies of CO Adsorbed on Cerium Oxide Surfaces Using SCAN and r2SCAN Functionals
by: Contreras-Payares, Alexander, et al.
Published: (2025)

Advancing C-C Coupling of Electrocatalytic CO2 Reduction Reaction for C2+ Products
by: Liang, Guangyuan, et al.
Published: (2025)

Polyurethane-Inspired CO2 Chemisorbent: Ab Initio Reaction Profiles
by: Chaban, Vitaly V.
Published: (2025)