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Your search keyword '"Pettersson L"' showing total 29 results
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29 results on '"Pettersson L"'

4. Unique water-water coordination tailored by a metal surface

Author

Schiros, T., primary, Andersson, K. J., additional, MacNaughton, J., additional, Gladh, J., additional, Matsuda, A., additional, Öström, H., additional, Takahashi, O., additional, Pettersson, L. G. M., additional, Nilsson, A., additional, and Ogasawara, H., additional

Published
2013
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20. The bonding of simple carboxylic acids on Cu(110)

Author

Karis, O., primary, Hasselström, J., additional, Wassdahl, N., additional, Weinelt, M., additional, Nilsson, A., additional, Nyberg, M., additional, Pettersson, L. G. M., additional, Stöhr, J., additional, and Samant, M. G., additional

Published
2000
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22. The bonding of CO to metal surfaces

Author

Föhlisch, A., primary, Nyberg, M., additional, Bennich, P., additional, Triguero, L., additional, Hasselström, J., additional, Karis, O., additional, Pettersson, L. G. M., additional, and Nilsson, A., additional

Published
2000
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23. Interpretation of x-ray emission spectra: NO adsorbed on Ru(001)

Author

Staufer, M., primary, Birkenheuer, U., additional, Belling, T., additional, Nörtemann, F., additional, Rösch, N., additional, Stichler, M., additional, Keller, C., additional, Wurth, W., additional, Menzel, D., additional, Pettersson, L. G. M., additional, Föhlisch, A., additional, and Nilsson, A., additional

Published
1999
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28. A proposal for the structure of high- and low-density fluctuations in liquid water

Author

Daniel Schlesinger, Iurii Zhovtobriukh, Gaia Camisasca, Lars G. M. Pettersson, G. A. Pitsevich, Camisasca, G., Schlesinger, D., Zhovtobriukh, I., Pitsevich, G., and Pettersson, L. G. M.

Subjects
Materials science, 010304 chemical physics, General Physics and Astronomy, Infrared spectroscopy, 010402 general chemistry, 01 natural sciences, Stability (probability), Spectral line, 0104 chemical sciences, Molecular dynamics, Dodecahedron, Chemical physics, 0103 physical sciences, Compressibility, Emission spectrum, Physical and Theoretical Chemistry, Absorption (chemistry)
Abstract

Based on recent experimental data that can be interpreted as indicating the presence of specific structures in liquid water, we build and optimize two structural models which we compare with the available experimental data. To represent the proposed high-density liquid structures, we use a model consisting of chains of water molecules, and for low-density liquid, we investigate fused dodecahedra as templates for tetrahedral fluctuations. The computed infrared spectra of the models are in very good agreement with the extracted experimental spectra for the two components, while the extracted structures from molecular dynamics (MD) simulations give spectra that are intermediate between the experimentally derived spectra. Computed x-ray absorption and emission spectra as well as the O-O radial distribution functions of the proposed structures are not contradicted by experiment. The stability of the proposed dodecahedral template structures is investigated in MD simulations by seeding the starting structure, and remnants found to persist on an ∼30 ps time scale. We discuss the possible significance of such seeds in simulations and whether they can be viable candidates as templates for structural fluctuations below the compressibility minimum of liquid water.

Published
2019
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29. Translational and rotational dynamics of high and low density TIP4P/2005 water

Author

Lars G. M. Pettersson, Gaia Camisasca, Kjartan Thor Wikfeldt, N. Galamba, Camisasca, G., Galamba, N., Wikfeldt, K. T., and Pettersson, L. G. M.

Subjects
Physics, Coordination sphere, 010304 chemical physics, General Physics and Astronomy, Function (mathematics), 010402 general chemistry, Radial distribution function, 01 natural sciences, 0104 chemical sciences, Correlation function (statistical mechanics), Molecular dynamics, Exponential growth, Chemical physics, 0103 physical sciences, Particle, Physical and Theoretical Chemistry, Legendre polynomials
Abstract

We use molecular dynamics simulations using TIP4P/2005 to investigate the self- and distinct-van Hove functions for different local environments of water, classified using the local structure index as an order parameter. The orientational dynamics were studied through the calculation of the time-correlation functions of different-order Legendre polynomials in the OH-bond unit vector. We found that the translational and orientational dynamics are slower for molecules in a low-density local environment and correspondingly the mobility is enhanced upon increasing the local density, consistent with some previous works, but opposite to a recent study on the van Hove function. From the analysis of the distinct dynamics, we find that the second and fourth peaks of the radial distribution function, previously identified as low density-like arrangements, show long persistence in time. The analysis of the time-dependent interparticle distance between the central molecule and the first coordination shell shows that particle identity persists longer than distinct van Hove correlations. The motion of two first-nearest-neighbor molecules thus remains coupled even when this correlation function has been completely decayed. With respect to the orientational dynamics, we show that correlation functions of molecules in a low-density environment decay exponentially, while molecules in a local high-density environment exhibit bi-exponential decay, indicating that dynamic heterogeneity of water is associated with the heterogeneity among high-density and between high-density and low-density species. This bi-exponential behavior is associated with the existence of interstitial waters and the collapse of the second coordination sphere in high-density arrangements, but not with H-bond strength.

Published
2019
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