Direct Calculation of Solid-Liquid Interfacial Free Energy for Molecular Systems: TIP4P Ice-Water Interface
KeywordIce-water interfacial free energy; TIP4P water model; Molecular dynamics simulation; Cleaving method
Ice-water Interfacial Free Energy
Ice-water interfacial free energy
MetadataShow full item record
AbstractBy extending the cleaving method to molecular systems, we perform direct calculations of the ice Ih-water interfacial free energy for the TIP4P model. The values for the basal, prism, and f11 20g faces are 23:3 0:8 mJm 2, 23:6 1:0 mJm 2, and 24:7 0:8 mJm 2, respectively. The closeness of these values implies a minimal role of thermodynamic factors in the anisotropic growth of ice crystals. These results are about 20% lower than the best experimental estimates. However, the Turnbull coefficient is about 50% higher than for real water, indicating a possible limitation of the TIP4P model in describing freezing.
VersionNo full-text available in the repository
CitationHandel, R., Davidchack, R., Anwar, J. and Brukhno, A.V. (2008). Direct Calculation of Solid-Liquid Interfacial Free Energy for Molecular Systems: TIP4P Ice-Water Interface. Physical Review Letters. Vol. 100, No. 3.
Link to publisher’s versionhttp://dx.doi.org/10.1103/PhysRevLett.100.036104
Showing items related by title, author, creator and subject.
Adaptive Water Management Concepts: Principles and Applications for Sustainable DevelopmentEdalat, F.D.; Abdi, M. Reza (2017)his book explores a new framework of Adaptive Water Management (AWM) for evaluating existing approaches in urban water management. It highlights the need to adopt multidisciplinary strategies in water management while providing an in-depth understanding of institutional interactions amongst different water related sectors. The key characteristics of AWM i.e. polycentric governance, organisational flexibility and public participation are investigated and described through a critical review of the relevant literature. The book presents an empirical case study undertaken in a selected developing-country city to investigate the potential gaps between the current water management approaches and possible implementation of AWM. Feasibility of AWM operations is examined in an environment surrounded by established water management structure with centralised governance and an institutional process based on technical flexibility. The key elements of AWM performance are (re)structured and transformed into decision support systems. Multi criteria decision models are developed to facilitate quantification and visualization of the elements derived from the case study, which is involved with water companies and water consumers. The book describes how the concept of AWM, along with structuring suitable decision support systems, can be developed and applied to developing-country cities. The book highlights the barriers for applying the AWM strategies that include established centralised decision making, bureaucratic interactions with external organisations, lack of organisational flexibility within the institutions, and lack of recognition of public role in water management. The findings outline that despite the lack of adaptability in the current water management in the case study, as an example of developing countries, there are positive attitudes among water professionals and the public towards adaptability through public-institutional participation.
Issues of trust, fairness and efficacy: a qualitative study of information provision for newly metered households in England.Knamiller, C.; Sharp, Liz (2009)There is widespread agreement among agencies governing UK water management that more extensive domestic water metering combined with additional measures will deliver a more efficient domestic water usage. This paper argues that qualitative research is needed to select and hone additional measures. According to theory, cooperation to reduce water use is more likely if people: a) believe in the necessity to reduce use; b) feel costs are fairly shared; and c) believe their actions can affect the situation. The case study of Lydd, Kent, is presented. Lydd is the first location in which compulsory water metering has been imposed in the UK. Qualitative information was collected to inform the communication strategies being implemented by the water supply company. The investigation found that none of the three factors predicted by theory were completely present. The paper concludes by providing some recommendations for improving the water company's communications strategy for encouraging a reduction in domestic water use. The key role of qualitative information in assisting in the targeting and design of water demand management programmes is highlighted.
Soil aquifer treatment of artificial wastewater under saturated conditionsEssandoh, Helen M.K.; Tizaoui, Chedly; Mohamed, Mostafa H.A.; Amy, G.; Brdjanovic, D. (2011)A 2000 mm long saturated laboratory soil column was used to simulate soil aquifer treatment under saturated conditions to assess the removal of chemical and biochemical oxygen demand (COD and BOD), dissolved organic carbon (DOC), nitrogen and phosphate, using high strength artificial wastewater. The removal rates were determined under a combination of constant hydraulic loading rates (HLR) and variable COD concentrations as well as variable HLR under a constant COD. Within the range of COD concentrations considered (42 mg L(-)(1)-135 mg L(-)(1)) it was found that at fixed hydraulic loading rate, a decrease in the influent concentrations of dissolved organic carbon (DOC), biochemical oxygen demand (BOD), total nitrogen and phosphate improved their removal efficiencies. At the high COD concentrations applied residence times influenced the redox conditions in the soil column. Long residence times were detrimental to the removal process for COD, BOD and DOC as anoxic processes and sulphate reduction played an important role as electron acceptors. It was found that total COD mass loading within the range of 911 mg d(-)(1)-1780 mg d(-)(1) applied as low COD wastewater infiltrated coupled with short residence times would provide better effluent quality than the same mass applied as a COD with higher concentration at long residence times. The opposite was true for organic nitrogen where relatively high concentrations coupled with long residence time gave better removal efficiency.