Molecular dynamics simulation insight into the mechanism of phenol adsorption at low coverages from aqueous solutions on microporous carbons

MD simulation studies showing the influence of porosity and carbon surface oxidation on phenol adsorption from aqueous solutions on carbons are reported. Based on a realistic model of activated carbon, three carbon structures with gradually changed microporosity were created. Next, a different number of surface oxygen groups was introduced. The pores with diameters around 0.6 nm are optimal for phenol adsorption and after the introduction of surface oxygen functionalities, adsorption of phenol decreases (in accordance with experimental data) for all studied models. This decrease is caused by a pore blocking effect due to the saturation of surface oxygen groups by highly hydrogen-bounded water molecules.

Can carbon surface oxidation shift the pore size distribution curve calculated from Ar, N(2) and CO(2) adsorption isotherms? Simulation results for a realistic carbon model

Using the virtual porous carbon model proposed by Harris et al, we study the effect of carbon surface oxidation on the pore size distribution (PSD) curve determined from simulated Ar, N(2) and CO(2) isotherms. It is assumed that surface oxidation is not destructive for the carbon skeleton, and that all pores are accessible for studied molecules (i.e., only the effect of the change of surface chemical composition is studied). The results obtained show two important things, i.e., oxidation of the carbon surface very slightly changes the absolute porosity (calculated from the geometric method of Bhattacharya and Gubbins (BG)); however, PSD curves calculated from simulated isotherms are to a greater or lesser extent affected by the presence of surface oxides. The most reliable results are obtained from Ar adsorption data. Not only is adsorption of this adsorbate practically independent from the presence of surface oxides, but, more importantly, for this molecule one can apply the slit-like model of pores as the first approach to recover the average pore diameter of a real carbon structure. For nitrogen, the effect of carbon surface chemical composition is observed due to the quadrupole moment of this molecule, and this effect shifts the PSD curves compared to Ar. The largest differences are seen for CO2, and it is clearly demonstrated that the PSD curves obtained from adsorption isotherms of this molecule contain artificial peaks and the average pore diameter is strongly influenced by the presence of electrostatic adsorbate-adsorbate as well as adsorbate-adsorbent interactions.

Spatial disaggregation and intensity correction of TRMM-based rainfall time series for hydrological applications in dryland catchments

A novel approach is presented for combining spatial and temporal detail from newly available TRMM-based data sets to derive hourly rainfall intensities at 1-km spatial resolution for hydrological modelling applications. Time series of rainfall intensities derived from 3-hourly 0.25° TRMM 3B42 data are merged with a 1-km gridded rainfall climatology based on TRMM 2B31 data to account for the sub-grid spatial distribution of rainfall intensities within coarse-scale 0.25° grid cells. The method is implemented for two dryland catchments in Tunisia and Senegal, and validated against gauge data. The outcomes of the validation show that the spatially disaggregated and intensity corrected TRMM time series more closely approximate ground-based measurements than non-corrected data. The method introduced here enables the generation of rainfall intensity time series with realistic temporal and spatial detail for dynamic modelling of runoff and infiltration processes that are especially important to water resource management in arid regions.

Dynamic simulation for closed loops in heating systems with decision-making support

Nowadays utilising the proper HVAC system is essential both in extreme weather conditions and dense buildings design. Hydraulic loops are the most common parts in all air conditioning systems. This article aims to investigate the performance of different hydraulic loop arrangements in variable flow systems. Technical, economic and environmental assessments have been considered in this process. A dynamic system simulation is generated to evaluate the system performance and an economic evaluation is conducted by whole life cost assessment. Moreover, environmental impacts have been studied by considering the whole life energy consumption, CO2 emission, the embodied energy and embodied CO2 of the system components. Finally, decision-making in choosing the most suitable hydraulic system among five well-known alternatives has been proposed.

Simulation of urban microclimates

Urban microclimates are greatly affected by urban form and texture and have a significant impact on building energy performance. The impact of urban form on energy consumption in buildings mainly relates to the availability of the uses of solar radiation, daylighting and natural ventilation. The urban heat island (UHI) effect increases the risk of overheating in buildings as well as the maximum energy demand for cooling. A need has arisen for a robust calculation tool (using the first-cut calculation method) to enable planners, architects and environmental assessors, to quickly and accurately compare the impact of different urban forms on local climate and UHI mitigation strategies. This paper describes a tool for the simulation of urban microclimates, which is developed by integrating image processing with a coupled thermal and airflow model.

Pricing short leases and break clauses using simulation methodology

This paper examines the changes in the length of commercial property leases over the last decade and presents an analysis of the consequent investment and occupational pricing implications for commercial property investmentsIt is argued that the pricing implications of a short lease to an investor are contingent upon the expected costs of the letting termination to the investor, the probability that the letting will be terminated and the volatility of rental values.The paper examines the key factors influencing these variables and presents a framework for incorporating their effects into pricing models.Approaches to their valuation derived from option pricing are critically assessed. It is argued that such models also tend to neglect the price effects of specific risk factors such as tenant circumstances and the terms of break clause. Specific risk factors have a significant bearing on the probability of letting termination and on the level of the resultant financial losses. The merits of a simulation methododology are examined for rental and capital valuations of short leases and properties with break clauses.It is concluded that in addition to the rigour of its internal logic, the success of any methodology is predicated upon the accuracy of the inputs.The lack of reliable data on patterns in, and incidence of, lease termination and the lack of reliable time series of historic property performance limit the efficacy of financial models.

The impact of North Atlantic sea surface temperature errors on the simulation of North Atlantic European region climate

Current state-of-the-art climate models fail to capture accurately the path of the Gulf Stream and North Atlantic Current. This leads to a warm bias near the North American coast, where the modelled Gulf Stream separates from the coast further north, and a cold anomaly to the east of the Grand Banks of Newfoundland, where the North Atlantic Current remains too zonal in this region. Using an atmosphere-only model forced with the sea surface temperature (SST) biases in the North Atlantic, we consider the impact they have on the mean state and the variability in the North Atlantic European region in winter. Our results show that the SST errors produce a mean sea-level pressure response that is similar in magnitude and pattern to the atmospheric circulation errors in the coupled climate model. The work also suggests that errors in the coupled model storm tracks and North Atlantic Oscillation, compared to reanalysis data, can also be explained partly by these SST errors. Our results suggest that both the error in the Gulf Stream separation location and the path of the North Atlantic Current around the Grand Banks play important roles in affecting the atmospheric circulation. Reducing these coupled model errors could improve significantly the representation of the large-scale atmospheric circulation of the North Atlantic and European region.

Simulation models in farming systems research : potential and challenges

Integrated simulation models can be useful tools in farming system research. This chapter reviews three commonly used approaches, i.e. linear programming, system dynamics and agent-based models. Applications of each approach are presented and strengths and drawbacks discussed. We argue that, despite some challenges, mainly related to the integration of different approaches, model validation and the representation of human agents, integrated simulation models contribute important insights to the analysis of farming systems. They help unravelling the complex and dynamic interactions and feedbacks among bio-physical, socio-economic, and institutional components across scales and levels in farming systems. In addition, they can provide a platform for integrative research, and can support transdisciplinary research by functioning as learning platforms in participatory processes.

Ensemble forecasts of a flood-producing storm: comparison of the influence of model-state perturbations and parameter modifications

High-resolution ensemble simulations (Δx = 1 km) are performed with the Met Office Unified Model for the Boscastle (Cornwall, UK) flash-flooding event of 16 August 2004. Forecast uncertainties arising from imperfections in the forecast model are analysed by comparing the simulation results produced by two types of perturbation strategy. Motivated by the meteorology of the event, one type of perturbation alters relevant physics choices or parameter settings in the model's parametrization schemes. The other type of perturbation is designed to account for representativity error in the boundary-layer parametrization. It makes direct changes to the model state and provides a lower bound against which to judge the spread produced by other uncertainties. The Boscastle has genuine skill at scales of approximately 60 km and an ensemble spread which can be estimated to within ∼ 10% with only eight members. Differences between the model-state perturbation and physics modification strategies are discussed, the former being more important for triggering and the latter for subsequent cell development, including the average internal structure of convective cells. Despite such differences, the spread in rainfall evaluated at skilful scales is shown to be only weakly sensitive to the perturbation strategy. This suggests that relatively simple strategies for treating model uncertainty may be sufficient for practical, convective-scale ensemble forecasting.