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.
Experimental and kinetic modelling of multicomponent gas/liquid ozone reactions in aqueous phase. Experimental investigation and Matlab modelling of the ozone mass transfer and multicomponent chemical reactions in a well agitatated semi-batch gas/liquid reactor.Tizaoui, Chedly; Mujtaba, Iqbal M.; Derdar, Mawaheb M. Zarok (University of BradfordSchool of Engineering, Design and Technology, 2011-05-06)Due to the ever increasing concerns about pollutants and contaminants found in water, new treatment technologies have been developed. Ozonation is one of such technologies. It has been widely applied in the treatment of pollutants in water and wastewater treatment processes. Ozone has many applications such as oxidation of organic components, mineral matter, inactivation of viruses, cysts, bacteria, removal of trace pollutants like pesticides and solvents, and removal of tastes and odours. Ozone is the strongest conventional oxidant that can result in complete mineralisation of the organic pollutants to carbon dioxide and water. Because ozone is unstable, it is generally produced onsite in gas mixtures and is immediately introduced to water using gas/liquid type reactors (e.g. bubble columns). The ozone reactions are hence of the type gas liquid reactions, which are complex to model since they involve both chemical reactions, which occur in the liquid phase, and mass transfer from the gas to the liquid phase. This study focuses on two aspects: mass transfer and chemical reactions in multicomponent systems. The mass transfer parameters were determined by experiments under different conditions and the chemical reactions were studied using single component and multicomponent systems. Two models obtained from the literature were adapted to the systems used in this study. Mass transfer parameters in the semi-batch reactor were determined using oxygen and ozone at different flow rates in the presence and absence of t-butanol. t-Butanol is used as a radical scavenger in ozonation studies and it has been found to affect the gas¿liquid mass transfer rates. An experimental study was carried out to investigate the effects of t-butanol concentrations on the physical properties of aqueous solutions, including surface tension and viscosity. It was found that t-butanol reduced both properties by 4% for surface tension and by a surprising 30% for viscosity. These reductions in the solution physical properties were correlated to enhancement in the mass transfer coefficient, kL. The mass transfer coefficient increased by about 60% for oxygen and by almost 50% for ozone. The hydrodynamic behaviour of the system used in this work was characterised by a homogeneous bubbling regime. It was also found that the gas holdup was significantly enhanced by the addition of t-butanol. Moreover, the addition of t-butanol was found to significantly reduce the size of gas bubbles, leading to enhancement in the volumetric mass transfer coefficient, kLa. The multicomponent ozonation was studied with two systems, slow reactions when alcohols were used and fast reactions when endocrine disrupting compounds were used. ii These experiments were simulated by mathematical models. The alcohols were selected depending on their volatilization at different initial concentrations and different gas flow rates. The degradation of n-propanol as a single compound was studied at the lowest flow rate of 200 mL/min. It was found that the degradation of n-propanol reached almost 60% within 4 hours. The degradation of the mixture was enhanced with an increase in the number of components in the mixture. It was found that the degradation of the mixture as three compounds reached almost 80% within four hours while the mixture as two compounds reached almost 70%. The effect of pH was studied and it was found that an increase in pH showed slight increase in the reaction. Fast reactions were also investigated by reacting endocrine disrupting chemicals with ozone. The ozone reactions with the endocrine disrupters were studied at different gas flow rates, initial concentrations, ozone concentrations and pH. The degradation of 17¿-estradiol (E2) as a single compound was the fastest, reaching about 90% removal in almost 5 minutes. However estrone (E1) degradation was the lowest reaching about 70% removal at the same time. The degradation of mixtures of the endocrine disruptors was found to proceed to lower percentages than individual components under the same conditions. During the multicomponent ozonation of the endocrine disruptors, it was found that 17¿-estradiol (E2) converted to estrone (E1) at the beginning of the reaction. A MATLAB code was developed to predict the ozone water reactions for single component and multicomponent systems. Two models were used to simulate the experimental results for single component and multicomponent systems. In the case of single component system, good simulation of both reactions (slow and fast) by model 1 was obtained. However, model 2 gave good agreement with experimental results only in the case of fast reactions. In addition, model 1 was applied for multicomponent reactions (both cases of slow and fast reaction). In the multicomponent reactions by model 1, good agreement with the experimental results was also obtained for both cases of slow and fast reactions.