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...
Obtaining soil-water characteristic curves by numerical modeling of drainage in particulate media /
Shoarian Sattari, Amir; Toker, Nabi Kartal; Department of Civil Engineering (2014)
The soil water characteristic curve (SWCC) reflects fundamental drainage properties of partially saturated soils by revealing the relation between soil suction and water content. Although during the past decades, various experimental methods have been proposed for obtaining the SWCC, these approaches are generally time consuming, expensive and highly dependent on operator skills. One solution to this has been sought through various empirical or physico-empirical formulations that link the SWCC to common soi...
Modeling biogeochemical dynamics in porous media: Practical considerations of pore scale variability, reaction networks, and microbial population dynamics in a sandy aquifer
King, E. L.; Tuncay, Kağan; Ortoleva, P.; Meile, C. (Elsevier BV, 2010-03-01)
Prediction of the fate and environmental impacts of groundwater contaminants requires the identification of relevant biogeochemical processes and necessitates the macroscopic representation of microbial activity occurring at the microscale. Using a well-studied sandy aquifer environment, we evaluate the importance of pore distribution on organic matter respiration in a porous medium environment by performing spatially explicit simulations of microbial metabolism at the sub-millimeter scale. Model results us...
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: