bonds (chemical)molecular clustersnoncrystalline state structurepotential energy functions/ nonbonding interactionsemi-empirical potentialcovalently bonded materialsbond formationmolecular clusterbulk amorphous formsA new format for describing the interactions among atoms capable of covalent bond formation is ...
universal potential energy curvecovalent bondsionic bondsdiatomic spectroscopic constantsvalence state dissociation energyThe relations between the diatomic spectroscopic constants and a novel parameter D, the valence state dissociation energy, are investigated. An energy scaling by D, instead of the ...
Chemical energy is a form of potential energy that is stored within a substance and can be released through a chemical reaction. These reactions involve breaking chemical bonds between molecules and reforming them in new configurations. Any excess energy is then freed up to be released as heat or...
To address these challenges, several alternate computational models have been developed to directly estimate the potential energy surface of an atomic structure. For example, conventional methods called empirical potentials, which model the interaction between atoms as a combination of analytic functions, h...
which include a mix of ionic and covalent bonds, and highly distorted and extensive dislocation core structures within complex crystal structures. These complexities exceed the capabilities of empirical interatomic potentials. Therefore, constructing neural network potentials (NNPs) emerges as the optimal ...
Alternative information-theoretic (IT) measures of the chemical bond multiplicity and its covalent/ionic composition in the orbital communication theory (O... RF Nalewajski - 《Journal of Mathematical Chemistry》 被引量: 7发表: 2013年 Reduced order dynamics and stability of a parallel manipulator ...
(13.6 eV), of covalent bond energies such as OH-(5 eV), hydrogen bonds (2 eV), van der Waals intermolecular interactions (lower than 2 eV) and even lower than the energy associated with Brownian motion at 37°C (2.7 10-3eV) [26–28]. Microwaves, as an energy source, produce heat...
understand the properties of the material. Potential energy curve and in turn the properties of any material depend on the composition, bonding, crystal structure, their mechanical processing and microstructure. The type, strength, and directionality of atomic bonding controls the structure and material...
The exact shape of the potential energy curve is different for each possible pair of atoms, and can only be calculated by a detailed quantum mechanical treatment. One convenient approximate potential for covalent bonds is the Lennard-Jones 6–12 potential, shown as the dashed line in Figure 3.9...
80 As starting point the recent C36 parameter set was used and following optimizations performed: (1) The partial charges, LJ and torsion angle parameters of all lipid tails were updated by using high-level ab initio calculations, whereas the parameters for covalent bonds and angles along with ...