ℓasso MPC: Smart regulation of over-actuated systems

In this paper, a novel MPC strategy is proposed, and referred to as asso MPC. The new paradigm features an 1-regularised least squares loss function, in which the control error variance competes with the sum of input channels magnitude (or slew rate) over the whole horizon length. This cost choice is motivated by the successful development of LASSO theory in signal processing and machine learning. In the latter fields, sum-of-norms regularisation have shown a strong capability to provide robust and sparse solutions for system identification and feature selection. In this paper, a discrete-time dual-mode asso MPC is formulated, and its stability is proven by application of standard MPC arguments. The controller is then tested for the problem of ship course keeping and roll reduction with rudder and fins, in a directional stochastic sea. Simulations show the asso MPC to inherit positive features from its corresponding regressor: extreme reduction of decision variables' magnitude, namely, actuators' magnitude (or variations), with a finite energy error, being particularly promising for over-actuated systems. © 2012 AACC American Automatic Control Council).

Future-proofed energy design for dwellings: Case studies from England and application to the Code for Sustainable Homes

This paper investigates 'future-proofing' as an unexplored yet all-important aspect in the design of low-energy dwellings. It refers particularly to adopting lifecycle thinking and accommodating risks and uncertainties in the selection of fabric energy efficiency measures and low or zero-carbon technologies. Based on a conceptual framework for future-proofed design, the paper first presents results from the analysis of two 'best practice' housing developments in England; i.e., North West Cambridge in Cambridge and West Carclaze and Baal in St. Austell, Cornwall. Second, it examines the 'Energy and CO2 Emissions' part of the Code for Sustainable Homes to reveal which design criteria and assessment methods can be practically integrated into this established building certification scheme so that it can become more dynamic and future-oriented.Practical application: Future-proofed construction is promoted implicitly within the increasingly stringent building regulations; however, there is no comprehensive method to readily incorporate futures thinking into the energy design of buildings. This study has a three-fold objective of relevance to the building industry:Illuminating the two key categories of long-term impacts in buildings, which are often erroneously treated interchangeably:- The environmental impact of buildings due to their long lifecycles.- The environment's impacts on buildings due to risks and uncertainties affecting the energy consumption by at least 2050. This refers to social, technological, economic, environmental and regulatory (predictable or unknown) trends and drivers of change, such as climate uncertainty, home-working, technology readiness etc.Encouraging future-proofing from an early planning stage to reduce the likelihood of a prematurely obsolete building design.Enhancing established building energy assessment methods (certification, modelling or audit tools) by integrating a set of future-oriented criteria into their methodologies. © 2012 The Chartered Institution of Building Services Engineers.

A conceptual framework for future-proofing the energy performance of buildings

This paper presents a review undertaken to understand the concept of 'future-proofing' the energy performance of buildings. The long lifecycles of the building stock, the impacts of climate change and the requirements for low carbon development underline the need for long-term thinking from the early design stages. 'Future-proofing' is an emerging research agenda with currently no widely accepted definition amongst scholars and building professionals. In this paper, it refers to design processes that accommodate explicitly full lifecycle perspectives and energy trends and drivers by at least 2050, when selecting energy efficient measures and low carbon technologies. A knowledge map is introduced, which explores the key axes (or attributes) for achieving a 'future-proofed' energy design; namely, coverage of sustainability issues, lifecycle thinking, and accommodating risks and uncertainties that affect the energy consumption. It is concluded that further research is needed so that established building energy assessment methods are refined to better incorporate future-proofing. The study follows an interdisciplinary approach and is targeted at design teams with aspirations to achieve resilient and flexible low-energy buildings over the long-term. © 2012 Elsevier Ltd.

Investigating the link between well-being and energy use; an explorative case study between passive and active domestic energy management systems

The aim of this study was to explore how the remote control of appliances/lights (active energy management system) affected household well-being, compared to in-home displays (passive energy management system). A six-week exploratory study was conducted with 14 participants divided into the following three groups: active; passive; and no equipment. The effect on well-being was measured through thematic analysis of two semi-structured interviews for each participant, administered at the start and end of the study. The well-being themes were based on existing measures of Satisfaction and Affect. The energy demand for each participant was also measured for two weeks without intervention, and then compared after four weeks with either the passive or active energy management systems. These measurements were used to complement the well-being analysis. Overall, the measure of Affect increased in the passive group but Satisfaction decreased; however, all three measures on average decreased in the active group. The measured energy demand also highlighted a disconnect between well-being and domestic energy consumption. The results point to a need for further investigation in this field; otherwise, there is a risk that nationally implemented energy management solutions may negatively affect our happiness and well-being. © 2013 Elsevier Ltd.

Tests of an adaptive QM/MM calculation on free energy profiles of chemical reactions in solution.

We present reaction free energy calculations using the adaptive buffered force mixing quantum mechanics/molecular mechanics (bf-QM/MM) method. The bf-QM/MM method combines nonadaptive electrostatic embedding QM/MM calculations with extended and reduced QM regions to calculate accurate forces on all atoms, which can be used in free energy calculation methods that require only the forces and not the energy. We calculate the free energy profiles of two reactions in aqueous solution: the nucleophilic substitution reaction of methyl chloride with a chloride anion and the deprotonation reaction of the tyrosine side chain. We validate the bf-QM/MM method against a full QM simulation, and show that it correctly reproduces both geometrical properties and free energy profiles of the QM model, while the electrostatic embedding QM/MM method using a static QM region comprising only the solute is unable to do so. The bf-QM/MM method is not explicitly dependent on the details of the QM and MM methods, so long as it is possible to compute QM forces in a small region and MM forces in the rest of the system, as in a conventional QM/MM calculation. It is simple, with only a few parameters needed to control the QM calculation sizes, and allows (but does not require) a varying and adapting QM region which is necessary for simulating solutions.

Free energy surface reconstruction from umbrella samples using Gaussian process regression II: Multiple collective variables

We demonstrate how a prior assumption of smoothness can be used to enhance the reconstruction of free energy profiles from multiple umbrella sampling simulations using the Bayesian Gaussian process regression approach. The method we derive allows the concurrent use of histograms and free energy gradients and can easily be extended to include further data. In Part I we review the necessary theory and test the method for one collective variable. We demonstrate improved performance with respect to the weighted histogram analysis method and obtain meaningful error bars without any significant additional computation. In Part II we consider the case of multiple collective variables and compare to a reconstruction using least squares fitting of radial basis functions. We find substantial improvements in the regimes of spatially sparse data or short sampling trajectories. A software implementation is made available on www.libatoms.org.

Kinetic study of the 2-methyl-3-methoxy-4-phenylbutanoic acid produced by oxidation of microcystin in aqueous solutions

Microcystins (MCs) are a family of related cyclic hepatotoxic heptapeptides, of which more than 70 types have been identified. The chemically unique nature of the C20 beta-amino acid, (2S, 3S, 8S, 9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca4,6-dienoic acid (Adda), portion of the MCs has been exploited to develop a strategy to analyze the entirety. Oxidation of MCs causes the cleavage of MC Adda to form 2-methyl-3-methoxy-4-phenylbutanoic acid (MMPB). In the present study, we investigated the kinetics of MMPB produced by oxidation of the most-often-studied MC variant, MC-LR (L = leucine, R = arginine), with permanganate-periodate. This investigation allowed insight regarding the influence of the reaction conditions (concentration of the reactants, temperature, and pH) on the conversion rate. The results indicated that the reaction was second order overall and first order with respect to both permanganate and MC-LR. The second-order rate constant ranged from 0.66 to 1.35 M/s at temperatures from 10 to 30 degrees C, and the activation energy was 24.44 kJ/mol. The rates of MMPB production can be accelerated through increasing reaction temperature and oxidant concentration, and sufficient periodate is necessary for the formation of MMPB. The initial reaction rate under alkaline and neutral conditions is higher than that under acidic conditions, but the former decreases faster than the latter except under weakly acidic conditions. These results provided new insight concerning selection of the permanganate-periodate concentration, pH, and temperature needed for the oxidation of MCs with a high and stable yield of MMPB.

MULTIPLE PERIODIC SOLUTIONS OF ASYMPTOTICALLY LINEAR HAMILTONIAN SYSTEMS VIA CONLEY INDEX THEORY

In this paper we study the existence of periodic solutions of asymptotically linear Hamiltonian systems which may not satisfy the Palais-Smale condition. By using the Conley index theory and the Galerkin approximation methods, we establish the existence of at least two nontrivial periodic solutions for the corresponding systems.

Ultrafast vibrational and thermal relaxation of dye molecules in solutions

Intra- and intermolecular relaxations of dye molecules are studied after the excitation to the high-lying excited states by a femtosecond laser pulse, using femtosecond time-resolved stimulated emission pumping fluorescence depletion spectroscopy (FS TR SEP FD). The biexponential decays indicate a rapid intramolecular vibrational redistribution (IVR) depopulation followed by a slower process, which was contributed by the energy transfer to the solvents and the solvation of the excited solutes. The time constants of IVR in both oxazine 750 and rhodamine 700 are at the 290-360 fs range, which are insensitive to the characters of solvents. The solvation of the excited solutes and the cooling of the hot solute molecules by collisional energy transfer to the surrounding takes place in the several picoseconds that strongly depend on the properties of solvents. The difference of Lewis basicity and states density of solvents is a possible reason to explain this solvent dependence. The more basic the solvent is, which means the more interaction between the solute and the neighboring solvent shell, the more rapid the intermolecular vibrational excess energy transfer from the solute to the surroundings and the solvation of the solutes are. The higher the states density of the solvent is, the more favorable the energy transfer between the solute and solvent molecules is.

Pressure effects on thermodynamics of phase behavior in polystyrene/methylcyclohexane solutions

The calculations presented in this paper are based on the Sanchez-Lacombe (SL) lattice fluid theory. The interaction energy parameter, g*(12)/k, required in this approach was obtained by fitting the cloud points of polystyrene (PS) /methyleyclohexane (MCH) polymer solutions under pressure. The SL lattice fluid theory was used to calculate the spinodals, the binodals, and the Flory-Huggins (FH) interaction parameter of the solutions. The calculated results show that the SL lattice fluid theory can describe the dependences of thermodynamics of PS/MCH solutions on temperature and pressure very well. However, the calculated enthalpy and the excess volume changes indicate that the Clausius-Clapeyron equation cannot be suitable to describe pressure effect on PS/MCH solutions. Further analysis on the thermodynamics of this system under pressure shows that the role of entropy is more important than the excess volume in the present case.

Quantifying robustness and dissipation cost of yeast cell cycle network: The funneled energy landscape perspectives

We study the origin of robustness of yeast cell cycle cellular network through uncovering its underlying energy landscape. This is realized from the information of the steady-state probabilities by solving a discrete set of kinetic master equations for the network. We discovered that the potential landscape of yeast cell cycle network is funneled toward the global minimum, G1 state. The ratio of the energy gap between G1 and average versus roughness of the landscape termed as robustness ratio ( RR) becomes a quantitative measure of the robustness and stability for the network. The funneled landscape is quite robust against random perturbations from the inherent wiring or connections of the network. There exists a global phase transition between the more sensitive response or less self-degradation phase leading to underlying funneled global landscape with large RR, and insensitive response or more self-degradation phase leading to shallower underlying landscape of the network with small RR. Furthermore, we show that the more robust landscape also leads to less dissipation cost of the network. Least dissipation and robust landscape might be a realization of Darwinian principle of natural selection at cellular network level. It may provide an optimal criterion for network wiring connections and design.

Dominant kinetic paths on biomolecular binding-folding energy landscape

The identification of kinetic pathways is a central issue in understanding the nature of flexible binding. A new approach is proposed here to study the dynamics of this binding-folding process through the establishment of a path integral framework on the underlying energy landscape. The dominant kinetic paths of binding and folding can be determined and quantified. In this case, the corresponding kinetic paths of binding are shown to be intimately correlated with those of folding and the dynamics becomes quite cooperative. The kinetic time can be obtained through the contributions from the dominant paths and has a U-shape dependence on temperature.

Sol-gel synthesis and properties of Ce1-xGdxO2-x/2 solid solutions

A series of solid electrolytes Ce1-xGdxO2-x/2(x=0 similar to0.6) was prepared by sol-gel method. The structure, thermal expansion coefficient and electrical properties of the solid solutions were systematically studied. XRD data showed that a complete cubic fluorite structure was formed at 160 degreesC. The purity of the product prepared by the sol-gel method is higher, the grain size is uniformly smaller. They were easily sintered into highly dense ceramic pellets at 1 300 degreesC. The sintering temperature was significantly lower than that by traditionally high temperature solid phase reaction method. The thermal expansion coefficient of Ce0.8Gd0.2O1.9, determined from high- temperature XRD data, is 8. 125 X 10(-6) K-1. Impedance spectra analyses showed that the grain-boundary resistance of the solid electrolyte prepared by sol-gel method was reduced or even eliminated. The conductivity of Ce0.8Gd0.2O1.9 is 5.26 X 10(-3) S/cm at 600 degreesC. The activation energy (E-a) is 0.82 eV.

Fluorescence and aggregation behavior of a polyimide in solutions

The UV-visible absorption and fluorescence spectra of a soluble polyimide, YS-30, in several organic solvents were measured over a wide range of concentration. The experimental results show that there exist both intramolecular and intermolecular electron donor acceptor interactions for YS-30 molecules. The fluorescence behavior of YS-30 in N,N-dimethylacetamide and in chloroform solutions is similar in general, except that its ground-state intermolecular charge transfer emission is more obvious in N,N-dimethylacetamide solution. This difference is attributed to the greater extent of disruption of the chain packing by solvent or/and the more efficient radiationless energy dissipation process from the excited state complexes to chloroform. The intensity ratio of intermolecular charge transfer emission to intramolecular charge transfer emission is used to characterize the state of aggregation of YS-30 molecules in solutions. The plot of this ratio versus concentration indicates the existence of two critical concentrations. It is also found from the same plot that the decrease of coil size is very pronounced during the initial stage of shrinkage.

THERMODYNAMICS OF AMINO-ACID DISSOCIATION IN MIXED-SOLVENTS .3. GLYCINE IN AQUEOUS GLUCOSE SOLUTIONS FROM 5-DEGREES-C TO 45-DEGREES-C

The first thermodynamic dissociation constants of glycine in 5, 15 mass % glucose + water mixed solvents at five temperatures from 5 to 45-degrees-C have been determined from precise emf measurements of a cell without liquid junction using hydrogen and Ag-AgCl electrodes and a new method of polynomial approximation proposed on the basis of Pitzer's electrolytic solution theory in our previous paper. The results obtained from both methods agree within experimental error. The standard free energy of transfer for HCl from water to aqueous mixed solvent have been calculated and the results are discussed.