Structure of liquid formic acid investigated by first principle and classical molecular dynamics simulations
Article Abstract:
The structural properties of liquid formic acid under normal conditions are investigated using both ab initio and classical molecular dynamics simulations, to highlight the determinant role of H-bonding in the mutual arrangement of molecular pairs and in the formation of a network of connected molecules. The liquid is organized in two hierarchic structures, the lower level being characterized by small O-H-O bonded clusters, while at the second level, the clusters are held by weak C-H-O bonds.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
User Contributions:
Comment about this article or add new information about this topic:
Size effects in electronic and catalytic properties of unsupported palladium nanoparticles in electrooxidation of formic acid
Article Abstract:
A combined X-ray photoelectron spectroscopy (XPS), cyclic voltammetry (CV), and chronoamperometry (CA) study of formic acid electrooxidation on unsupported palladium nanoparticle catalysts are described. The results have shown the particle size effect on the electronic properties of palladium that yields different catalytic activity in the HCOOH oxidation reaction and has highlighted the significance of the core-level binding energy and center of the d-band shifts in electrocatalysis.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
Effect of the range of interaction on the properties of fluids. 2. Structure and phase behavior of acetonitrile, hydrogen fluoride, and formic acid
Article Abstract:
The effect of the long-range part of Coulombic interactions on properties of complex polar and association fluids and has detailed three compounds with extreme features is studied. The results confirm with the earlier findings that the properties of polar and associating systems are determined by the short range interaction regardless of their nature and contributions that rise from the long range interaction that constitute only a small portion of the total properties.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Characterization of titanium dioxide nanoparticles using molecular dynamics simulations. Understanding polymorphic phase transformation behavior during growth of nanocrystalline aggregates: insights from TiO2
- Abstracts: Formation and structural anomaly of the metastable phases in an immiscible Ag-Mo system studied by ion beam mixing and molecular dynamics simulation
- Abstracts: Theoretical investigation of CO interaction with copper sites in zeolites: Periodic DFT and hybrid quantum mechanical/interatomic potential function study
- Abstracts: Effect of substrate on surface-enhanced Raman scattering of molecules adsorbed on immobilized silver nanoparticles
- Abstracts: On the dissociation of N2O after electron attachment. The nature of NO(sub x) species on BaO(100): An ab initio molecular dynamics study