This study uses a global ocean eddy-permitting climate model to explore the export of abyssal water from the Southern Ocean and its sensitivity to projected twenty-first-century poleward-intensifying Southern Oceanwind stress. The abyssal flow pathways and transport are investigated using a combination of Lagrangian and Eulerian techniques. In an Eulerian format, the equatorand poleward flows w...

The electrochemical mineralization mechanism of environmentally persistent perfluorooctanoic acid (PFOA) at a Ce-doped modified porous nanocrystalline PbO2 film anode was investigated using density functional theory (DFT) simulation and further validated experimentally. The potential energy surface was mapped out for all possible reactions during electrochemical mineralization reaction of PFOA....

We describe a method for projecting single-beam optical traps whose potential energy wells are extended along one-dimensional curves. This technique exploits shape-phase holography in which computer-generated phase-only diffractive optical elements are used to implement complex and amplitude-only holograms. The resulting optical traps can have specified intensity and phase profiles along their ...

In this work, a kiln energy model was developed with the main objective of assessing energy consumption in industrial lumber kilns. The model simulates kiln energy consumption on the basis of a simplifi ed description of kiln technologies, energy systems and lumber characteristics, and it requires a minimum set of empirical parameters that are calibrated in practice. In this study, the model ca...

The mixed quantum/classical theory (MQCT) formulated in the space-fixed reference frame is used to compute quenching cross sections of several rotationally excited states of water molecule by impact of He atom in a broad range of collision energies, and is tested against the full-quantum calculations on the same potential energy surface. In current implementation of MQCT method, there are two m...

This paper will analyse the operation of the British common law of riparian rights in the Riverina District of New South Wales (NSW), Australia between 1850 and 1870. Theorists argue that the predisposition of people to fight over or cooperate to exploit valuable resources depends on how well property rights are defined and enforced. The operation of the riparian doctrine in the Riverina provid...

We study the statistical properties of the potential energy landscape of a system of particles interacting via a very short-range square-well potential (of depth -u0) as a function of the range of attraction Delta to provide thermodynamic insights of the Noro and Frenkel [M. G. Noro and D. Frenkel, J. Chem. Phys. 113, 2941 (2000)] scaling. We exactly evaluate the basin free energy and show that...

Structure-based computational methods continue to enhance progress in the discovery and refinement of therapeutic agents. Several such methods and their applications are described. These include molecular visualization and molecular modeling, docking, fragment methods, 3-D database techniques, and free-energy perturbation. Related issues that are discussed include the use of simplified potentia...

The dynamics of the hydrogen abstraction reaction between methane and hydroxyl radical is investigated using an initial state selected time-dependent wave packet method within a six-dimensional model. The ab initio calibrated global potential energy surface of Espinosa-García and Corchado was used. Integral cross sections from several low-lying rotational states of both reactants have been obta...