Path Optimization in Free Energy Calculations

Free energy calculations are a computational method for determining thermodynamic quantities, such as free energies of binding, via simulation.

Currently, due to computational and algorithmic limitations, free energy calculations are limited in scope.

In this work, we propose two methods for improving the efficiency of free energy calculations.

First, we expand the state space of alchemical intermediates, and show that this expansion enables us to calculate free energies along lower variance paths.

We use Q-learning, a reinforcement learning technique, to discover and optimize paths at low computational cost.

Second, we reduce the cost of sampling along a given path by using sequential Monte Carlo samplers.

We develop a new free energy estimator, pCrooks (pairwise Crooks), a variant on the Crooks fluctuation theorem (CFT), which enables decomposition of the variance of the free energy estimate for discrete paths, while retaining beneficial characteristics of CFT.

Combining these two advancements, we show that for some test models, optimal expanded-space paths have a nearly 80% reduction in variance relative to the standard path.

Additionally, our free energy estimator converges at a more consistent rate and on average 1.8 times faster when we enable path searching, even when the cost of path discovery and refinement is considered.

Aerodynamic optimization using Adjoint methods and parametric CAD models

This paper describes an implementation of a method capable of integrating parametric, feature based, CAD models based on commercial software (CATIA) with the SU2 software framework. To exploit the adjoint based methods for aerodynamic optimisation within the SU2, a formulation to obtain geometric sensitivities directly from the commercial CAD parameterisation is introduced, enabling the calculation of gradients with respect to CAD based design variables. To assess the accuracy and efficiency of the alternative approach, two aerodynamic optimisation problems are investigated: an inviscid, 3D, problem with multiple constraints, and a 2D high-lift aerofoil, viscous problem without any constraints. Initial results show the new parameterisation obtaining reliable optimums, with similar levels of performance of the software native parameterisations. In the final paper, details of computing CAD sensitivities will be provided, including accuracy as well as linking geometric sensitivities to aerodynamic objective functions and constraints; the impact in the robustness of the overall method will be assessed and alternative parameterisations will be included.

A long-term energy efficiency prediction model for the Brazilian automotive industry

According to law number 12.715/2012, Brazilian government instituted guidelines for a program named Inovar-Auto. In this context, energy efficiency is a survival requirement for Brazilian automotive industry from September 2016. As proposed by law, energy efficiency is not going to be calculated by models only. It is going to be calculated by the whole universe of new vehicles registered. In this scenario, the composition of vehicles sold in market will be a key factor on profits of each automaker. Energy efficiency and its consequences should be taken into consideration in all of its aspects. In this scenario, emerges the following question: which is the efficiency curve of one automaker for long term, allowing them to adequate to rules, keep balancing on investment in technologies, increasing energy efficiency without affecting competitiveness of product lineup? Among several variables to be considered, one can highlight the analysis of manufacturing costs, customer value perception and market share, which characterizes this problem as a multi-criteria decision-making. To tackle the energy efficiency problem required by legislation, this paper proposes a framework of multi-criteria decision-making. The proposed framework combines Delphi group and Analytic Hierarchy Process to identify suitable alternatives for automakers to incorporate in main Brazilian vehicle segments. A forecast model based on artificial neural networks was used to estimate vehicle sales demand to validate expected results. This approach is demonstrated with a real case study using public vehicles sales data of Brazilian automakers and public energy efficiency data.

Thermal and exergy analysis for evaluation and optimization of performance of cooling towers for fresh water and seawater

In this study, thermal, exergetic analysis and performance evaluation of seawater and fresh wet cooling tower and the effect of parameters on its performance is investigated. With using of energy and mass balance equations, experimental results, a mathematical model and EES code developed. Due to lack of fresh water, seawater cooling is interesting choice for future of cooling, so the effect of seawater in the range of 1gr/kg to 60gr/kg for salinity on the performance characteristics like air efficiency, water efficiency, output water temperature of cooling tower, flow of the exergy, and the exergy efficiency with comparison with fresh water examined. Decreasing of air efficiency about 3%, increasing of water efficiency about 1.5% are some of these effects. Moreover with formation of fouling the performance of cooling tower decreased about 15% which this phenomena and its effects like increase in output water temperature and tower excess volume has been showed and also accommodate with others work. Also optimization for minimizing cost, maximizing air efficiency, and minimizing exergy destruction has been done, results showed that optimization on minimizing the exergy destruction has been satisfy both minimization of the cost and the maximization of the air efficiency, although it will not necessarily permanent for all inputs and optimizations. Validation of this work is done by comparing computational results and experimental data which showed that the model have a good accuracy.

Optimization of ultrasound-assisted extraction to obtain mycosterols from Agaricus bisporus L. by response surface methodology and comparison with conventional Soxhlet extraction

Ergosterol, a molecule with high commercial value, is the most abundant mycosterol in Agaricus bisporus L. To replace common conventional extraction techniques (e.g. Soxhlet), the present study reports the optimal ultrasound-assisted extraction conditions for ergosterol. After preliminary tests, the results showed that solvents, time and ultrasound power altered the extraction efficiency. Using response surface methodology, models were developed to investigate the favourable experimental conditions that maximize the extraction efficiency. All statistical criteria demonstrated the validity of the proposed models. Overall, ultrasound-assisted extraction with ethanol at 375 W during 15 min proved to be as efficient as the Soxhlet extraction, yielding 671.5 ± 0.5mg ergosterol/100 g dw. However, with n-hexane extracts with higher purity (mg ergosterol/g extract) were obtained. Finally, it was proposed for the removal of the saponification step, which simplifies the extraction process and makes it more feasible for its industrial transference.

Robust solutions of bi-blend recipe optimization with quadratic constraints

Production companies use raw materials to compose end-products. They often make different products with the same raw materials. In this research, the focus lies on the production of two end-products consisting of (partly) the same raw materials as cheap as possible. Each of the products has its own demand and quality requirements consisting of quadratic constraints. The minimization of the costs, given the quadratic constraints is a global optimization problem, which can be difficult because of possible local optima. Therefore, the multi modal character of the (bi-) blend problem is investigated. Standard optimization packages (solvers) in Matlab and GAMS were tested on their ability to solve the problem. In total 20 test cases were generated and taken from literature to test solvers on their effectiveness and efficiency to solve the problem. The research also gives insight in adjusting the quadratic constraints of the problem in order to make a robust problem formulation of the bi-blend problem.

Optimization of Energy Distribution in Solar Panel Array Configurations by Graph Theory and Minkowski’s Paths

Nowadays, the development of the photovoltaic (PV) technology is consolidated as a source of renewable energy. The research in the topic of maximum improvement on the energy efficiency of the PV plants is today a major challenge. The main requirement for this purpose is to know the performance of each of the PV modules that integrate the PV field in real time. In this respect, a PLC communications based Smart Monitoring and Communications Module, which is able to monitor at PV level their operating parameters, has been developed at the University of Malaga. With this device you can check if any of the panels is suffering any type of overriding performance, due to a malfunction or partial shadowing of its surface. Since these fluctuations in electricity production from a single panel affect the overall sum of all panels that conform a string, it is necessary to isolate the problem and modify the routes of energy through alternative paths in case of PV panels array configuration.

MILITARY VEHICLE OPTIMIZATION AND CONTROL

It is remarkable that there are no deployed military hybrid vehicles since battlefield fuel is approximately 100 times the cost of civilian fuel. In the commercial marketplace, where fuel prices are much lower, electric hybrid vehicles have become increasingly common due to their increased fuel efficiency and the associated operating cost benefit. An absence of military hybrid vehicles is not due to a lack of investment in research and development, but rather because applying hybrid vehicle architectures to a military application has unique challenges. These challenges include inconsistent duty cycles for propulsion requirements and the absence of methods to look at vehicle energy in a holistic sense. This dissertation provides a remedy to these challenges by presenting a method to quantify the benefits of a military hybrid vehicle by regarding that vehicle as a microgrid. This innovative concept allowed for the creation of an expandable multiple input numerical optimization method that was implemented for both real-time control and system design optimization. An example of each of these implementations was presented. Optimization in the loop using this new method was compared to a traditional closed loop control system and proved to be more fuel efficient. System design optimization using this method successfully illustrated battery size optimization by iterating through various electric duty cycles. By utilizing this new multiple input numerical optimization method, a holistic view of duty cycle synthesis, vehicle energy use, and vehicle design optimization can be achieved.

Host and Network Optimizations for Performance Enhancement and Energy Efficiency in Data Center Networks

Modern data centers host hundreds of thousands of servers to achieve economies of scale. Such a huge number of servers create challenges for the data center network (DCN) to provide proportionally large bandwidth. In addition, the deployment of virtual machines (VMs) in data centers raises the requirements for efficient resource allocation and find-grained resource sharing. Further, the large number of servers and switches in the data center consume significant amounts of energy. Even though servers become more energy efficient with various energy saving techniques, DCN still accounts for 20% to 50% of the energy consumed by the entire data center. The objective of this dissertation is to enhance DCN performance as well as its energy efficiency by conducting optimizations on both host and network sides. First, as the DCN demands huge bisection bandwidth to interconnect all the servers, we propose a parallel packet switch (PPS) architecture that directly processes variable length packets without segmentation-and-reassembly (SAR). The proposed PPS achieves large bandwidth by combining switching capacities of multiple fabrics, and it further improves the switch throughput by avoiding padding bits in SAR. Second, since certain resource demands of the VM are bursty and demonstrate stochastic nature, to satisfy both deterministic and stochastic demands in VM placement, we propose the Max-Min Multidimensional Stochastic Bin Packing (M3SBP) algorithm. M3SBP calculates an equivalent deterministic value for the stochastic demands, and maximizes the minimum resource utilization ratio of each server. Third, to provide necessary traffic isolation for VMs that share the same physical network adapter, we propose the Flow-level Bandwidth Provisioning (FBP) algorithm. By reducing the flow scheduling problem to multiple stages of packet queuing problems, FBP guarantees the provisioned bandwidth and delay performance for each flow. Finally, while DCNs are typically provisioned with full bisection bandwidth, DCN traffic demonstrates fluctuating patterns, we propose a joint host-network optimization scheme to enhance the energy efficiency of DCNs during off-peak traffic hours. The proposed scheme utilizes a unified representation method that converts the VM placement problem to a routing problem and employs depth-first and best-fit search to find efficient paths for flows.

Development of Physics-based Models and Design Optimization of Power Electronic Conversion Systems

The main objective for physics based modeling of the power converter components is to design the whole converter with respect to physical and operational constraints. Therefore, all the elements and components of the energy conversion system are modeled numerically and combined together to achieve the whole system behavioral model. Previously proposed high frequency (HF) models of power converters are based on circuit models that are only related to the parasitic inner parameters of the power devices and the connections between the components. This dissertation aims to obtain appropriate physics-based models for power conversion systems, which not only can represent the steady state behavior of the components, but also can predict their high frequency characteristics. The developed physics-based model would represent the physical device with a high level of accuracy in predicting its operating condition. The proposed physics-based model enables us to accurately develop components such as; effective EMI filters, switching algorithms and circuit topologies [7]. One of the applications of the developed modeling technique is design of new sets of topologies for high-frequency, high efficiency converters for variable speed drives. The main advantage of the modeling method, presented in this dissertation, is the practical design of an inverter for high power applications with the ability to overcome the blocking voltage limitations of available power semiconductor devices. Another advantage is selection of the best matching topology with inherent reduction of switching losses which can be utilized to improve the overall efficiency. The physics-based modeling approach, in this dissertation, makes it possible to design any power electronic conversion system to meet electromagnetic standards and design constraints. This includes physical characteristics such as; decreasing the size and weight of the package, optimized interactions with the neighboring components and higher power density. In addition, the electromagnetic behaviors and signatures can be evaluated including the study of conducted and radiated EMI interactions in addition to the design of attenuation measures and enclosures.

Leakage Temperature Dependency Aware Real-Time Scheduling for Power and Thermal Optimization

Catering to society’s demand for high performance computing, billions of transistors are now integrated on IC chips to deliver unprecedented performances. With increasing transistor density, the power consumption/density is growing exponentially. The increasing power consumption directly translates to the high chip temperature, which not only raises the packaging/cooling costs, but also degrades the performance/reliability and life span of the computing systems. Moreover, high chip temperature also greatly increases the leakage power consumption, which is becoming more and more significant with the continuous scaling of the transistor size. As the semiconductor industry continues to evolve, power and thermal challenges have become the most critical challenges in the design of new generations of computing systems. In this dissertation, we addressed the power/thermal issues from the system-level perspective. Specifically, we sought to employ real-time scheduling methods to optimize the power/thermal efficiency of the real-time computing systems, with leakage/ temperature dependency taken into consideration. In our research, we first explored the fundamental principles on how to employ dynamic voltage scaling (DVS) techniques to reduce the peak operating temperature when running a real-time application on a single core platform. We further proposed a novel real-time scheduling method, “M-Oscillations” to reduce the peak temperature when scheduling a hard real-time periodic task set. We also developed three checking methods to guarantee the feasibility of a periodic real-time schedule under peak temperature constraint. We further extended our research from single core platform to multi-core platform. We investigated the energy estimation problem on the multi-core platforms and developed a light weight and accurate method to calculate the energy consumption for a given voltage schedule on a multi-core platform. Finally, we concluded the dissertation with elaborated discussions of future extensions of our research.

Planar solid oxide fuel cell modeling and optimization targeting the stack's temperature gradient minimization

Minimization of undesirable temperature gradients in all dimensions of a planar solid oxide fuel cell (SOFC) is central to the thermal management and commercialization of this electrochemical reactor. This article explores the effective operating variables on the temperature gradient in a multilayer SOFC stack and presents a trade-off optimization. Three promising approaches are numerically tested via a model-based sensitivity analysis. The numerically efficient thermo-chemical model that had already been developed by the authors for the cell scale investigations (Tang et al. Chem. Eng. J. 2016, 290, 252-262) is integrated and extended in this work to allow further thermal studies at commercial scales. Initially, the most common approach for the minimization of stack's thermal inhomogeneity, i.e., usage of the excess air, is critically assessed. Subsequently, the adjustment of inlet gas temperatures is introduced as a complementary methodology to reduce the efficiency loss due to application of excess air. As another practical approach, regulation of the oxygen fraction in the cathode coolant stream is examined from both technical and economic viewpoints. Finally, a multiobjective optimization calculation is conducted to find an operating condition in which stack's efficiency and temperature gradient are maximum and minimum, respectively.

Optimization of Pattern Matching Algorithms for Multi- and Many-Core Platforms

Image and video compression play a major role in the world today, allowing the storage and transmission of large multimedia content volumes. However, the processing of this information requires high computational resources, hence the improvement of the computational performance of these compression algorithms is very important. The Multidimensional Multiscale Parser (MMP) is a pattern-matching-based compression algorithm for multimedia contents, namely images, achieving high compression ratios, maintaining good image quality, Rodrigues et al. [2008]. However, in comparison with other existing algorithms, this algorithm takes some time to execute. Therefore, two parallel implementations for GPUs were proposed by Ribeiro [2016] and Silva [2015] in CUDA and OpenCL-GPU, respectively. In this dissertation, to complement the referred work, we propose two parallel versions that run the MMP algorithm in CPU: one resorting to OpenMP and another that converts the existing OpenCL-GPU into OpenCL-CPU. The proposed solutions are able to improve the computational performance of MMP by 3 and 2:7 , respectively. The High Efficiency Video Coding (HEVC/H.265) is the most recent standard for compression of image and video. Its impressive compression performance, makes it a target for many adaptations, particularly for holoscopic image/video processing (or light field). Some of the proposed modifications to encode this new multimedia content are based on geometry-based disparity compensations (SS), developed by Conti et al. [2014], and a Geometric Transformations (GT) module, proposed by Monteiro et al. [2015]. These compression algorithms for holoscopic images based on HEVC present an implementation of specific search for similar micro-images that is more efficient than the one performed by HEVC, but its implementation is considerably slower than HEVC. In order to enable better execution times, we choose to use the OpenCL API as the GPU enabling language in order to increase the module performance. With its most costly setting, we are able to reduce the GT module execution time from 6.9 days to less then 4 hours, effectively attaining a speedup of 45 .

Efficient and precise interactive hand tracking through joint, continuous optimization of pose and correspondences

Fully articulated hand tracking promises to enable fundamentally new interactions with virtual and augmented worlds, but the limited accuracy and efficiency of current systems has prevented widespread adoption. Today's dominant paradigm uses machine learning for initialization and recovery followed by iterative model-fitting optimization to achieve a detailed pose fit. We follow this paradigm, but make several changes to the model-fitting, namely using: (1) a more discriminative objective function; (2) a smooth-surface model that provides gradients for non-linear optimization; and (3) joint optimization over both the model pose and the correspondences between observed data points and the model surface. While each of these changes may actually increase the cost per fitting iteration, we find a compensating decrease in the number of iterations. Further, the wide basin of convergence means that fewer starting points are needed for successful model fitting. Our system runs in real-time on CPU only, which frees up the commonly over-burdened GPU for experience designers. The hand tracker is efficient enough to run on low-power devices such as tablets. We can track up to several meters from the camera to provide a large working volume for interaction, even using the noisy data from current-generation depth cameras. Quantitative assessments on standard datasets show that the new approach exceeds the state of the art in accuracy. Qualitative results take the form of live recordings of a range of interactive experiences enabled by this new approach.

Spanish Rheumatology Society and Hospital Pharmacy Society Consensus on recommendations for biologics optimization in patients with rheumatoid arthritis, ankylosing spondylitis and psoriatic arthritis

The aim of this study was to establish guidelines for the optimization of biologic therapies for health professionals involved in the management of patients with RA, AS and PsA. Recommendations were established via consensus by a panel of experts in rheumatology and hospital pharmacy, based on analysis of available scientific evidence obtained from four systematic reviews and on the clinical experience of panellists. The Delphi method was used to evaluate these recommendations, both between panellists and among a wider group of rheumatologists. Previous concepts concerning better management of RA, AS and PsA were reviewed and, more specifically, guidelines for the optimization of biologic therapies used to treat these diseases were formulated. Recommendations were made with the aim of establishing a plan for when and how to taper biologic treatment in patients with these diseases. The recommendations established herein aim not only to provide advice on how to improve the risk:benefit ratio and efficiency of such treatments, but also to reduce variability in daily clinical practice in the use of biologic therapies for rheumatic diseases