Search results for "Water model"
showing 10 items of 18 documents
Anomalies in the temperature dependence of the 1.2-? absorption of liquid water
1975
The weakly absorbed 1.2-μ combination band of water was accurately studied as a function of temperature, in both its profile and first derivative, to obtain information on the bulk properties of liquid water. Arrhenius plots of integrated component intensity ratios showed well aligned experimental points, except for a neatly defined break occurring in the 30 to 40°C temperature interval for pure water A similar break, shifted by some 18°C towards lower temperature, was found in the case of 1M NaClO4 aqueous solutions. The breaks are tentatively assumed to result from abrupt though subtle changes involving low-frequency modes. This tentative, assumption appears independent of specific models…
Nuclear quantum effects in liquid water from path-integral simulations using anab initioforce-matching approach
2014
We have applied path integral simulations, in combination with new ab initio based water potentials, to investigate nuclear quantum effects in liquid water. Because direct ab initio path integral simulations are computationally expensive, a flexible water model is parameterized by force-matching to density functional theory-based molecular dynamics simulations. The resulting effective potentials provide an inexpensive replacement for direct ab inito molecular dynamics simulations and allow efficient simulation of nuclear quantum effects. Static and dynamic properties of liquid water at ambient conditions are presented and the role of nuclear quantum effects, exchange-correlation functionals…
Solute-induced Water Structure: Computer Simulation on a Model System
1988
Abstract Two series of Monte Carlo simulations have been carried out on a system consisting of 125 water molecules, one of which is kept fixed to simulate a water molecule whose mobility is restricted by a solute. The results are checked against similar simulations without restrictions, used as a control, and they show how the blocked molecule helps increase both the structural order and the connectivity of the hydrogen bond network. Cooperativity originating from proton polarizability of H-bonds and/or from many-body terms of interaction potentials cannot be involved since we use a rigid water model and ab initio pair potentials. The present findings are interpreted as indicative of a moti…
Sensitivity and uncertainty analysis of an integrated membrane bioreactor model
2015
Sensitivity and uncertainty analysis, although can be of primarily importance in mathematical modelling approaches, are scarcely applied in the field of membrane bioreactor (MBR). An integrated mathematical model for MBR is applied with the final aim to pin down sources of uncertainty in MBR modelling. The uncertainty analysis has been performed combining global sensitivity analysis (GSA) with the generalized likelihood uncertainty estimation (GLUE). The model and methodology were applied to a University Cape Town pilot plant. Results show that the complexity of the modelled processes and the propagation effect from the influent to the effluent increase the uncertainty of the model predicti…
Uncertainty assessment of a model for biological nitrogen and phosphorus removal: Application to a large wastewater treatment plant
2012
Abstract In the last few years, the use of mathematical models in WasteWater Treatment Plant (WWTP) processes has become a common way to predict WWTP behaviour. However, mathematical models generally demand advanced input for their implementation that must be evaluated by an extensive data-gathering campaign, which cannot always be carried out. This fact, together with the intrinsic complexity of the model structure, leads to model results that may be very uncertain. Quantification of the uncertainty is imperative. However, despite the importance of uncertainty quantification, only few studies have been carried out in the wastewater treatment field, and those studies only included a few of …
A shallow water SPH model with PML boundaries
2015
Abstract We focus on the study and implementation of Smoothed Particle Hydrodynamics (SPH) numerical code to deal with non-reflecting boundary conditions, starting from the Perfect Matched Layer (PML) approach. Basically, the method exploits the concept of a physical damping which acts on a fictitious layer added to the edges of computational domain. In this paper, we develop the study of time dependent shallow waves propagating on a finite 2D-XY plane domain and their behavior in the presence of circular and, more generic, rectangular boundary absorbing layers. In particular, an analysis of variation of the layer׳s thickness versus the absorbing efficiency is conducted. In our model, the m…
Effects of karst processes on surface water and groundwater hydrology at Skaistkalne Vicinity, Latvia
2012
The Skaistkalne area in Latvia is one of the places where karst processes in gypsum strata occurs. The Iecava and Memele rivers border the area with extensive surface karst features such as sinkholes and karst lakes. Earlier investigations suggested a hydraulic connection between the Iecava and Memele rivers exists via the karst conduits due to the water level (WL) difference in the rivers. A set of methods was performed to study the possible connection: dye tracer was applied in the Iecava river and its occurrence was visually observed at the karst lakes and Memele river; the current velocity was measured and discharge of rivers calculated at several profiles; surface water and groundwater…
Atmospheric correction of ENVISAT/MERIS data over inland waters: Validation for European lakes
2010
Traditional methods for aerosol retrieval and atmospheric correction of remote sensing data over water surfaces are based on the assumption of zero water reflectance in the near-infrared. Another type of approach which is becoming very popular in atmospheric correction over water is based on the simultaneous retrieval of atmospheric and water parameters through the inversion of coupled atmospheric and bio-optical water models. Both types of approaches may lead to substantial errors over optically-complex water bodies, such as case II waters, in which a wide range of temporal and spatial variations in the concentration of water constituents is expected. This causes the water reflectance in t…
Global sensitivity analysis in wastewater treatment modelling
2019
Global sensitivity analysis (GSA) is a valuable tool to support the use of mathematical models. GSA allows the identifcation of the effect of model and input factor uncertainty on the model response, also considering the effect due to the interactions among factors. During recent years, the wastewater modelling feld has embraced the use of GSA. Wastewater modellers have tried to transfer the knowledge and experience from other disciplines and other water modelling felds.
Second inflection point of water surface tension in the deeply supercooled regime revealed by entropy anomaly and surface structure using molecular d…
2019
The surface tension of supercooled water is of fundamental importance in physical chemistry and materials and atmospheric sciences. Controversy, however, exists over its temperature dependence in the supercooled regime, especially on the existence of the second inflection point (SIP). Here, we use molecular dynamics simulations of the SPC/E water model to study the surface tension of water (sigma(w)) as a function of temperature down to 198.15 K, and find a minimum point of surface excess entropy per unit area around approximate to 240-250 K. Additional simulations with the TIP4P/2005 water model also show consistent results. Hence, we predict an SIP of sigma(w) roughly in this region, at t…