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.

Implications of local lifecycle analyses and low carbon fuel standard design on gasohol transportation fuels

State and regional policies, such as low carbon fuel standards (LCFSs), increasingly mandate that transportation fuels be examined according to their greenhouse gas (GHG) emissions. We investigate whether such policies benefit from determining fuel carbon intensities (FCIs) locally to account for variations in fuel production and to stimulate improvements in FCI. In this study, we examine the FCI of transportation fuels on a lifecycle basis within a specific state, Minnesota, and compare the results to FCIs using national averages. Using data compiled from 18 refineries over an 11-year period, we find that ethanol production is highly variable, resulting in a 42% difference between carbon intensities. Historical data suggests that lower FCIs are possible through incremental improvements in refining efficiency and the use of biomass for processing heat. Stochastic modeling of the corn ethanol FCI shows that gains in certainty due to knowledge of specific refinery inputs are overwhelmed by uncertainty in parameters external to the refiner, including impacts of fertilization and land use change. The LCA results are incorporated into multiple policy scenarios to demonstrate the effect of policy configurations on the use of alternative fuels. These results provide a contrast between volumetric mandates and LCFSs. © 2011 Elsevier Ltd.

Compact holographic optical interconnections using nematic liquid crystal spatial light modulators

In a fibre-optic communication network, the wavelength-division multiplexing (WDM) technique enables an expansion of the data-carrying capacity of optical fibres. This can be achieved by transmitting different channels on a single optical fibre, with each channel modulating a different wavelength. In order to access and manipulate these channels at a node of the network, a compact holographic optical switch is designed, modelled, and constructed. The structure of such a switch consists of a series of optical components which are used to collimate the beam from the input, de-multiplex each individual wavelength into separated channels, manipulate the separated channels, and reshape the beam to the output. A spatial light modulator (SLM) is crucial in this system, offering control and flexibility at the channel manipulation stage, and providing the ability to redirect light into the desired output fibre. This is achieved by the use of a 2-D analogue phase computer generated hologram (CGH) based on liquid crystal on silicon (LCOS) technology. © 2011 Copyright Society of Photo-Optical Instrumentation Engineers (SPIE).

Measurement of liquid film thickness by optical fluorescence and its application to an oscillating piston positive displacement flowmeter

The movement of the circular piston in an oscillating piston positive displacement flowmeter is important in understanding the operation of the flowmeter, and the leakage of liquid past the piston plays a key role in the performance of the meter. The clearances between the piston and the chamber are small, typically less than 60 νm. In order to measure this film thickness a fluorescent dye was added to the water passing through the meter, which was illuminated with UV light. Visible light images were captured with a digital camera and analysed to give a measure of the film thickness with an uncertainty of less than 7%. It is known that this method lacks precision unless careful calibration is undertaken. Methods to achieve this are discussed in the paper. The grey level values for a range of film thicknesses were calibrated in situ with six dye concentrations to select the most appropriate one for the range of liquid film thickness. Data obtained for the oscillating piston flowmeter demonstrate the value of the fluorescence technique. The method is useful, inexpensive and straightforward and can be extended to other applications where measurement of liquid film thickness is required. © 2011 IOP Publishing Ltd.

Liquid crystal multi-mode lenses and axicons based on electronic phase shift control

We report on the principle of operation, construction and testing of a liquid crystal lens which is controlled by distributing voltages across the control electrodes, which are in turn controlled by adjusting the phase of the applied voltages. As well as (positive and negative) defocus, then lenses can be used to control tip/tilt, astigmatism, and to create variable axicons. © 2007 Optical Society of America.

Modal liquid crystal devices in optical tweezing: 3D control and oscillating potential wells

We investigate the use of liquid crystal (LC) adaptive optics elements to provide full 3 dimensional particle control in an optical tweezer. These devices are suitable for single controllable traps, and so are less versatile than many of the competing technologies which can be used to control multiple particles. However, they have the advantages of simplicity and light efficiency. Furthermore, compared to binary holographic optical traps they have increased positional accuracy. The transmissive LC devices could be retro-fitted to an existing microscope system. An adaptive modal LC lens is used to vary the z-focal position over a range of up to 100 μm and an adaptive LC beam-steering device is used to deflect the beam (and trapped particle) in the x-y plane within an available radius of 10 μm. Furthermore, by modifying the polarisation of the incident light, these LC components also offer the opportunity for the creation of dual optical traps of controllable depth and separation. © 2006 Optical Society of America.

Fast-switching phase gratings using in-plane addressed short-pitch polymer stabilized chiral nematic liquid crystals

We demonstrate a fast-switching (sub-millisecond) phase grating based upon a polymer stabilized short-pitch chiral nematic liquid crystal that is electrically addressed using in-plane electric fields. The combination of the short-pitch and the polymer stabilization enables the diffraction pattern to be switched “on” and “off” reversibly in 600 µs. Results are presented on the far-field diffraction pattern along with the intensity of the diffraction orders as a function of the applied electric field and the response times.

Simple and functional photonic devices from printable liquid crystal lasers

In this paper we demonstrate laser emission from emulsion-based polymer dispersed liquid crystals. Such lasers can be easily formed on single substrates with no alignment layers. Remarkably, it is shown that there can exist two radically different laser emission profiles, namely, photonic band-edge lasing and non-resonant random lasing. The emission is controlled by simple changes in the emulsification procedure. Low mixing speeds generate larger droplets that favor photonic band edge lasing with the requisite helical alignment produced by film shrinkage. Higher mixing speeds generate small droplets, which facilitate random lasing by a non-resonant scattering feedback process. Lasing thresholds and linewidth data are presented showing the potential of controllable linewidth lasing sources. Sequential and stacked layers demonstrate the possibility of achieving complex, simultaneous multi-wavelength and "white-light" laser output from a wide variety of substrates including glass, metallic, paper and flexible plastic. © 2011 Copyright Society of Photo-Optical Instrumentation Engineers (SPIE).