On the suitability of the ILJ function to match different formulations of the electrostatic potential for water-water interactions

Faginas-Lago, Noelia; Huarte-Larrañaga, Fermı́n; Albertı́, M.

doi:10.1140/epjd/e2009-00215-5

Cited by 76 publications

(74 citation statements)

References 45 publications

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“…Moreover, the relevant well depth ( ε ) and equilibrium distance ( r 0 ) parameters, directly related to polarizability and charge of involved partners, assume a transferable character when the non‐covalent nature of the interaction is maintained, as found in several cases (see Refs. and references therein). The effective C and H atomic polarizabilities are nearly the same for hydrocarbon molecules of different kind, but the potential parameter transferability can be partially broken if additional component of chemical nature is operative, as the charge transfer (CT).…”

Section: Computational Proceduresmentioning

confidence: 99%

“…Each term in eq. is described by an improved Lennard‐Jones (ILJ) potential function, which depends on the distance between the two interacting centers ( r ) according to the expression:

V_{ILJ} = ɛ [\frac{m}{n (r) - m} {true(\frac{r_{0}}{r} true)}^{n (r)}

- \frac{n (r)}{n (r) - m} {true(\frac{r_{0}}{r} true)}^{m}]

where ε and r 0 are, respectively, the well depth and equilibrium distance of the related atom‐atom pair potential. The m parameter depends on the interaction type, being equal to 6 for neutral‐neutral interactions.…”

Section: Computational Proceduresmentioning

confidence: 99%

“…Each term in eq. (3) is described by an improved Lennard-Jones (ILJ) potential function, [53,66,67] which depends on the distance between the two interacting centers (r) according to the expression:…”

Section: Potential Modelmentioning

confidence: 99%

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Low‐energy structures of benzene clusters with a novel accurate potential surface

2015

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The benzene-benzene (Bz-Bz) interaction is present in several chemical systems and it is known to be crucial in understanding the specificity of important biological phenomena. In this work, we propose a novel Bz-Bz analytical potential energy surface which is fine-tuned on accurate ab initio calculations in order to improve its reliability. Once the Bz-Bz interaction is modeled, an analytical function for the energy of the Bzn clusters may be obtained by summing up over all pair potentials. We apply an evolutionary algorithm (EA) to discover the lowest-energy structures of Bzn clusters (for n=2-25), and the results are compared with previous global optimization studies where different potential functions were employed. Besides the global minimum, the EA also gives the structures of other low-lying isomers ranked by the corresponding energy. Additional ab initio calculations are carried out for the low-lying isomers of Bz3 and Bz4 clusters, and the global minimum is confirmed as the most stable structure for both sizes. Finally, a detailed analysis of the low-energy isomers of the n = 13 and 19 magic-number clusters is performed. The two lowest-energy Bz13 isomers show S6 and C3 symmetry, respectively, which is compatible with the experimental results available in the literature. The Bz19 structures reported here are all non-symmetric, showing two central Bz molecules surrounded by 12 nearest-neighbor monomers in the case of the five lowest-energy structures.

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Section: Computational Proceduresmentioning

confidence: 99%

“…Each term in eq. is described by an improved Lennard‐Jones (ILJ) potential function, which depends on the distance between the two interacting centers ( r ) according to the expression:

V_{ILJ} = ɛ [\frac{m}{n (r) - m} {true(\frac{r_{0}}{r} true)}^{n (r)}

- \frac{n (r)}{n (r) - m} {true(\frac{r_{0}}{r} true)}^{m}]

Section: Computational Proceduresmentioning

confidence: 99%

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Low‐energy structures of benzene clusters with a novel accurate potential surface

2015

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“…The Improved Lennard-Jones potential has shown extensively to lower these problems via the introduction of an extra parameter controlling the R-dependence of the repulsive term [19,[37][38][39]. The ILJ potential has the following form…”

Section: Interaction Potential Modelsmentioning

confidence: 99%

Nitrogen Gas on Graphene: Pairwise Interaction Potentials

Vekeman

Faginas-Lago

Cuesta

et al. 2018

Computational Science and Its Applications – ICCSA 2018

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Abstract.We investigate different types of potential parameters for the graphene-nitrogen interaction. Interaction energies calculated at DFT level are fitted with the semi-emperical Improved Lennard-Jones potential. Both a pseudo-atom potential and a full atomistic potential are considered. Furthermore, we consider the influence of the electrostatic part on the parameters using different charge schemes found in the literature as well as optimizing the charges ourselves. We have obtained parameters for both the nitrogen dimer and the graphene-nitrogen system. For the former, the four-charges Cracknell scheme reproduces with high precision the CCSD(T) interaction energy as well as the experimental diffusion coefficient in both the pseudo-atom and full atomstic potential. In the second case, the atom-atom model provides an average interaction energy of 2.3 kcal/mol, comparable with the experimental graphene-N2 interaction of 2.4 kcal/mol.

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“…To build a suitable functional description of the intermolecular interactions, we use a potential function based on the Adapted Molecular Polarizability centers of Force‐fields (AMPF) 4, representing the van der Waals interactions between a manifold of dispersion centers associated with a particular decomposition of the molecular polarizability. The AMPF model, characterized by the use of an Improved Lennard Jones (ILJ) function 5, 6, has been applied successfully to describe both neutral 7–9 and ionic aggregates 10–13. It has also been extended to the investigation of the solvation of the ionic systems by Ar atoms 14–19 (on which massive MD simulations were performed 20).…”

Section: Introductionmentioning

confidence: 99%

A molecular dynamics study of sodium dodecyl sulfate‐methane system in water using the improved lennard jones formulation

Costantini

Albertı́

Pirani

et al. 2011

Int J of Quantum Chemistry

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ABSTRACT:The behavior of the sodium dodecyl sulfate (SDS)-methane system in water has been investigated using molecular dynamics calculations performed on a local cluster as well as on the EGI-grid distributed platform. To this end, the model adapted molecular polarizability centers for force-fields has been adopted to provide in a reliable and suitable analytical form the various intermolecular potentials involved. Structural properties of the system have been then investigated by varying the number of water molecules solvating the SDS and the CH 4 molecules.

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On the suitability of the ILJ function to match different formulations of the electrostatic potential for water-water interactions

Cited by 76 publications

References 45 publications

Low‐energy structures of benzene clusters with a novel accurate potential surface

Low‐energy structures of benzene clusters with a novel accurate potential surface

Nitrogen Gas on Graphene: Pairwise Interaction Potentials

A molecular dynamics study of sodium dodecyl sulfate‐methane system in water using the improved lennard jones formulation

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