Effective potentials between gold nano crystals – functional dependence on temperature

Bauer, Gernot; Lange, Alexander; Gribova, N. V.; Holm, Christian; Groß, Joachim

doi:10.1080/08927022.2014.951521

Cited by 9 publications

(20 citation statements)

References 22 publications

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“…The best result is achieved for a onset distance R 0 = 2.374 nm slightly above the critical distance R 0 c = 2.35 nm; the regression shows excellent agreement with the data (Fig. 6A), with error values similar to [5]. The harmonic ansatz function, Eq.…”

Section: Model Extension: Depletion Attractionsupporting

confidence: 64%

“…To test the range of validity we performed MD-simulations for pairs of NCs with other core sizes and ligand lengths, and we also studied heterogeneous NC pairs [5]. For all these cases the modeling approach is in good agreement with a series of independent MD results (cf.…”

Section: Discussionmentioning

confidence: 92%

“…Without experimental or theoretical knowledge, simulations for two [5] or more temperatures β n = 1/(k B T n ) are necessary to estimate the two coefficients. By applying the pseudo-inverse p = (m T · m) −1 · m T of the Vandermonde matrix m = ((1, β 1 ), (1, β 2 ), .…”

Section: Thermodynamicsmentioning

confidence: 99%

“…The approach is similar in practical application, because the respective other term (a 0 or a 1 ) is determined by MD simulations and Eq. (5). We consider the ligand segments as a Lennard-Jones fluid.…”

Section: Lennard-jones Fluidmentioning

confidence: 99%

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Different ways of looking at the force between two nanocrystals

Lange

Danecker

Bauer

et al. 2015

The Journal of Chemical Physics

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The potential of mean force (PMF) between two nanocrystals (NCs) represents an effective interaction potential that is essential when explaining the assembly of NCs to superstructures. For a given temperature, the PMF is obtained best from molecular dynamics simulations. Based on a density functional approach, this study proposes three methods of predicting the PMF for any given temperature based on a single molecular dynamics simulation for one temperature. The three methods construct the PMF by considering the ligands as an ideal gas, as hard-sphere chains, or as Lennard-Jones interaction sites. To apply this methodology, the density of the interaction centers must be extracted from the simulation data. For the ideal gas model, a straightforward sampling procedure with a fixed lattice in space leads to free energies that are too large in order to consistently explain the simulation data for different temperatures. Naive sampling does not account for the small momenta added to the NCs when coupled to a thermostat. A method is proposed that corrects for the unphysical steps during the simulation. The ideal gas contribution computed for the corrected density is significantly smaller than the one obtained from naive sampling and can thus explain the temperature dependence of the PMF correctly. For the hard-sphere chain model, where a weighted density is used, the correction of the particle density is not essential. However, the PMF calculated based on the corrected density confirms our approach. All three models predict PMF curves in very good agreement with simulation results, but they differ in the number of input parameters and the computational effort. Based on the modeling results, we predict the existence of an additional attractive force at small distances of the NCs - a depletion force.

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Section: Model Extension: Depletion Attractionsupporting

confidence: 64%

Section: Discussionmentioning

confidence: 92%

Section: Thermodynamicsmentioning

confidence: 99%

Section: Lennard-jones Fluidmentioning

confidence: 99%

See 2 more Smart Citations

Different ways of looking at the force between two nanocrystals

Lange

Danecker

Bauer

et al. 2015

The Journal of Chemical Physics

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“…The crystal structures of molecule are the uniform and multidimensional arrangement of the base atoms in the lattice point, generating a least energy thermodynamically stable phase [1,2].…”

Section: Introductionmentioning

confidence: 99%

Theoretical crystal structure prediction of aminosalicylic acid: Charge density topological and electrostatic analyses

Meenashi¹,

Selvaraju²,

Stephen³

et al. 2020

Journal of Molecular Structure

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The crystal structure prediction of the possible stable packings of pharmaceutical drug 4amino-2-hydroxybenzoic acid was initiated through ab initio methods. The lattice energy values of the hypothetical conformers of the molecule generated for the global search were minimized, employing the associated distributed multipolar electron density. The crystal packing with minimum global energy corresponds to the experimental crystal. The conformer generated from the valid minimization was subjected to Quantum Theory of Atoms In Molecules (QTAIM) analysis in order to improve insight on the chemical properties of the crystal on which the pharmaceutical activity depends. The electron density and the Laplacian of the electron density were analyzed in detail for the non-covalent interactions in the crystal. While the dimer formed by the COOH/COOH homo-synthon has the strongest energy and is mostly electrostatic, other dimers formed in the crystal are mostly stabilized by dispersive forces. The complementarity of the inner and exterior electrostatic potential on the Hirshfeld was analyzed in the different crystal packings generated.

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Advances in Molecular Modeling of Nanoparticle–Nucleic Acid Interfaces

et al. 2016

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Nanoparticles (NPs) play increasingly important roles in nanotechnology and nanomedicine in which nanoparticle surface chemistry allows for control over interactions with other nanoparticles and biomolecules. In particular, for applications in drug and gene delivery, a fundamental understanding of the NP-nucleic acid interface allows for development of more efficient and effective nanoparticle carriers. Computational modeling can provide insights of processes occurring at the inorganic NP-nucleic interface in detail that is difficult to access by experimental methods. With recent advances such as the use of graphics processing units (GPUs) for simulations, computational modeling has the potential to give unprecedented insight into inorganic-biological interfaces via the examination of increasingly large and complex systems. In this Topical Review, we briefly review computational methods relevant to the interactions of inorganic NPs and nucleic acids and highlight recent insights obtained from various computational methods that were applied to studies of inorganic nanoparticle-nanoparticle and nanoparticle-nucleic acid interfaces.

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Effective potentials between gold nano crystals – functional dependence on temperature

Cited by 9 publications

References 22 publications

Different ways of looking at the force between two nanocrystals

Different ways of looking at the force between two nanocrystals

Theoretical crystal structure prediction of aminosalicylic acid: Charge density topological and electrostatic analyses

Advances in Molecular Modeling of Nanoparticle–Nucleic Acid Interfaces

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