Fragmentation of water clusters: Molecular-dynamics simulation study

Erkoç, Şakir
Kokten, H
Guvenc, Z
The fragmentation of water clusters, [(H2O)(n): n = 2-8], have been investigated by using molecular-dynamics simulation method. In the simulations a polarizable-dissociable potential energy function for water has been used. Particular attention has been paid to investigate the effect of structural properties and cluster size of the fragmentation.


Molecular-dynamics simulations of water clusters
Erkoç, Şakir; Guneyler, E (2000-07-01)
The local minimum geometries and corresponding energy values of water clusters, [(H2O)(n), n = 2-8], have been investigated by using the molecular dynamics simulation method. In the simulations two different potential energy functions of central-force model, CF and CF2, have been used. Particular attention was paid to investigate the effectiveness of these two empirical potential energy functions. CF has been used for n = 2 only, whereas CF2 has been used for n = 2-8. The cage structure of the water cluster...
Modeling biogeochemical processes in subterranean estuaries: Effect of flow dynamics and redox conditions on submarine groundwater discharge of nutrients
Spiteri, Claudette; Slomp, Caroline P.; Tuncay, Kağan; Meile, Christof (American Geophysical Union (AGU), 2008-02-22)
[1] A two-dimensional density-dependent reactive transport model, which couples groundwater flow and biogeochemical reactions, is used to investigate the fate of nutrients (NO(3)(-), NH(4)(+), and PO(4)) in idealized subterranean estuaries representing four end-members of oxic/anoxic aquifer and seawater redox conditions. Results from the simplified model representations show that the prevalent flow characteristics and redox conditions in the freshwater-seawater mixing zone determine the extent of nutrient ...
Measurement and evaluation of the hydrodynamics and secondary currents in and near a strait connecting large water bodies - A field study
Gueler, Isikhan; Yueksel, Yalcin; Yalçıner, Ahmet Cevdet; Cevik, Esin; Ingerslev, Christian (Elsevier BV, 2006-09-01)
The straits connect two large water bodies show highly strong and stratified currents related to meteorological, morphological and hydrodynamic conditions. In some cases, spatial and temporal changes of the stratified currents and their thickness, direction and magnitude are so complex. This complexity directly affects the circulation pattern in the region, water exchange between both ends of the straits and migration of fish species. In order to understand general characteristics of this kind of straits an...
Hydrogen productivity of photosynthetic bacteria on dark fermenter effluent of potato steam peels hydrolysate
Afsar, Nilufer; Ozgur, Ebru; Gurgan, Muazzez; Akkose, Sevilay; Yucel, Meral; Gündüz, Ufuk; Eroglu, Inci (2011-01-01)
Hydrogen productivities of different photosynthetic bacteria have been searched on real thermophilic dark fermentation effluents (DFE). The results obtained with potato steam peels hydrolysate (PSP) DFE were compared to glucose DFE. Photobiological hydrogen production has been carried out in indoor, batch photobioreactors using several strains of purple non-sulfur (PNS) bacteria such as Rhodobacter capsulatus (DSM1710), Rhodobacter capsulatus hup- (YO3), Rhodobacter sphaeroides O.U.001 (DSM5864), Rb. sphaer...
Uncertainty quantification by using stochastic approach in pore volume calculation for geothermal reservoir
Gürel, Emrah; Akın, Serhat; Department of Petroleum and Natural Gas Engineering (2015)
This study will present the application of a stochastic approach and experimental design techniques to a geologic system in order to quantify the uncertainty of pore volume estimations for a liquid dominated high temperature geothermal reservoir. The pore volume is a key element when defining the total resource available in the field. Alasehir geothermal reservoir pore volume uncertainty has been assessed. The uncertainties being addressed include geometry (top of reservoir and base of reservoir), reservoir...
Citation Formats
Ş. Erkoç, H. Kokten, and Z. Guvenc, “Fragmentation of water clusters: Molecular-dynamics simulation study,” EUROPEAN PHYSICAL JOURNAL D, pp. 361–365, 2001, Accessed: 00, 2020. [Online]. Available: