QM/MM simulation of liquid water with an adaptive quantum region.

The simulation of complex chemical systems often requires a multi-level description, in which a region of special interest is treated using a computationally expensive quantum mechanical (QM) model while its environment is described by a faster, simpler molecular mechanical (MM) model. Furthermore, studying dynamic effects in solvated systems or bio-molecules requires a variable definition of the two regions, so that atoms or molecules can be dynamically re-assigned between the QM and MM descriptions during the course of the simulation. Such reassignments pose a problem for traditional QM/MM schemes by exacerbating the errors that stem from switching the model at the boundary. Here we show that stable, long adaptive simulations can be carried out using density functional theory with the BLYP exchange-correlation functional for the QM model and a flexible TIP3P force field for the MM model without requiring adjustments of either. Using a primary benchmark system of pure water, we investigate the convergence of the liquid structure with the size of the QM region, and demonstrate that by using a sufficiently large QM region (with radius 6 Å) it is possible to obtain radial and angular distributions that, in the QM region, match the results of fully quantum mechanical calculations with periodic boundary conditions, and, after a smooth transition, also agree with fully MM calculations in the MM region. The key ingredient is the accurate evaluation of forces in the QM subsystem which we achieve by including an extended buffer region in the QM calculations. We also show that our buffered-force QM/MM scheme is transferable by simulating the solvated Cl(-) ion.

Managing water resources and their connection to land and energy

Effective management is a key to ensuring the current and future sustainability of land, water and energy resources. Identifying the complexities of such management is not an easy task, especially since past studies have focussed on studying these resources in isolation from one another. However, with rapid population growth and an increase in the awareness of a potential change in climatic conditions that may affect the demand for and supply of food, water and energy, there has been a growing need to integrate the planning decisions relating to these three resources. The paper shows the visualisation of linked resources by drawing a set of interconnected Sankey diagrams for energy, water and land. These track the changes from basic resource (e.g. coal, surface water, groundwater and cropland) through transformations (e.g. fuel refining and desalination) to final services (e.g. sustenance, hygiene and transportation). The focus here is on the water analysis aspects of the tool, which uses California as a detailed case study. The movement of water in California is traced from its source to its services by mapping the different transformations of water from when it becomes available, through its use, to further treatment, to final sinks (including recycling and reuse of that resource). The connections that water has with energy and land resources for the state of California are highlighted. This includes the amount of energy used to pump and treat water, and the amount of water used for energy production and the land resources which create a water demand to produce crops for food. By mapping water in this way, policy-makers and resource managers can more easily understand the competing uses of water (environment, agriculture and urban use) through the identification of the services it delivers (e.g. sanitation, agriculture, landscaping), the potential opportunities for improving the management of the resource (e.g. building new desalination plants, reducing the demand for services), and the connections with other resources which are often overlooked in a traditional sector-based management strategy.