ArticleThe journal of physical chemistry letters2013
Exploring Adsorption of Water and Ions on Carbon Surfaces using a Polarizable Force Field.
Article in The journal of physical chemistry letters, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
13 citing papers in PubMed, 68 citations in OpenAlex.
- Computational Electrosynthesis: A Perspective on Mechanistic Questions, Methodological Approaches, and Elucidating the Role of the Electrical Double Layer.The journal of physical chemistry. C, Nanomaterials and interfaces · 2025Review
- ECE vs DISP Mechanisms in Anodic Electrolysis of Benzyl Alcohols: Computational Prediction of Microscopic Rate Constants.The journal of physical chemistry. C, Nanomaterials and interfaces · 2025Article
- A Fast, Convenient, Polarizable Electrostatic Model for Molecular Dynamics.Journal of chemical theory and computation · 2024Article
- Application of a Fluctuating Charge Polarization Model to Large Polyaromatic Hydrocarbons and Graphene Nanoflakes.The journal of physical chemistry letters · 2023Article
- High-Performance Ionanofluids from Subzipped Carbon Nanotube Networks.ACS applied materials & interfaces · 2022Article
- Molecular Basis of Artemisinin Derivatives Inhibition of Myeloid Differentiation Protein 2 by Combined in Silico and Experimental Study.Molecules (Basel, Switzerland) · 2021Article
- A combined in silico and in vitro study on mouse Serpina1a antitrypsin-deficiency mutants.Scientific reports · 2019Article
- How does binding of agonist ligands control intrinsic molecular dynamics in human NMDA receptors?PloS one · 2018Article
- Improved Description of Sulfur Charge Anisotropy in OPLS Force Fields: Model Development and Parameterization.The journal of physical chemistry. B · 2017Article
- Evaluation of Representations and Response Models for Polarizable Force Fields.The journal of physical chemistry. B · 2016Article
- Cooperative effects and optimal halogen bonding motifs for self-assembling systems.The journal of physical chemistry. A · 2014Article
- Article
- Ion enrichment on the hydrophobic carbon-based surface in aqueous salt solutions due to cation-π interactions.Scientific reports · 2013Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
2 authors at 1 institution in 1 country.
Funding
Abstract
Graphene, carbon nanotubes, and fullerenes are of great interest due to their unique properties and diverse applications in biology, molecular electronics, and materials science. Therefore, there is demand for methods that can accurately model the interface between carbon surfaces and their environment. In this letter we compare results for complexes of water, potassium ion, and chloride ion with graphene, carbon nanotube, and fullerene surfaces using a standard non-polarizable force field (OPLS-AA), a polarizable force field (OPLS-AAP), DFT, and ab initio theory. For interactions with water, OPLS-AA with the TIP3P or TIP4P water models describes the interactions with benzene (C(6)H(6)) and coronene (C(24)H(12)) well; however, for acenes larger than circumcoronene (C(54)H(18)) and especially for C(60), the interaction energies are somewhat too weak and polarization is needed. For ions interacting with carbon surfaces, inclusion of polarization is essential, and OPLS-AAP is found to perform well in comparison to the highest-level quantum mechanical methods. Overall, OPLS-AAP provides an accurate and computationally efficient force field for modeling condensed-phase systems featuring carbon surfaces.
Indexed as
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.