Computer simulations of enzyme catalysis: Finding out what has been optimized by evolution

The origin of the catalytic power of enzymes is discussed, paying attention to evolutionary constraints. It is pointed out that enzyme catalysis reflects energy contributions that cannot be determined uniquely by current experimental approaches without augmenting the analysis by computer simulation studies. The use of energy considerations and computer simulations allows one to exclude many of the popular proposals for the way enzymes work. It appears that the standard approaches used by organic chemists to catalyze reactions in solutions are not used by enzymes. This point is illustrated by considering the desolvation hypothesis and showing that it cannot account for a large increase in kcat relative to the corresponding kcage for the reference reaction in a solvent cage. The problems associated with other frequently invoked mechanisms also are outlined. Furthermore, it is pointed out that mutation studies are inconsistent with ground state destabilization mechanisms. After considering factors that were not optimized by evolution, we review computer simulation studies that reproduced the overall catalytic effect of different enzymes. These studies pointed toward electrostatic effects as the most important catalytic contributions. The nature of this electrostatic stabilization mechanism is far from being obvious because the electrostatic interaction between the reacting system and the surrounding area is similar in enzymes and in solution. However, the difference is that enzymes have a preorganized dipolar environment that does not have to pay the reorganization energy for stabilizing the relevant transition states. Apparently, the catalytic power of enzymes is stored in their folding energy in the form of the preorganized polar environment.

Algorithm for Estimation of Electricity Consumption Reduction by Using Variable Frequency Drive of Main Line Pumps

The article is about using of variable frequency drives for reduction oil pumping main line pumps energy consumption. Block diagram of developed computer program is shown in the article. The computer program allows to determine the reduction of energy consumption and to estimate payback period of variable frequency drives.

Simulation analysis of a network computer,

Bibliography: p. 43.

The pattern articulation unit of Illiac III: simulation,

"COO-1018-1154."

Analysis and simulation of computer controlled cellular mobile radio systems

Cellular mobile radio systems will be of increasing importance in the future. This thesis describes research work concerned with the teletraffic capacity and the canputer control requirements of such systems. The work involves theoretical analysis and experimental investigations using digital computer simulation. New formulas are derived for the congestion in single-cell systems in which there are both land-to-mobile and mobile-to-mobile calls and in which mobile-to-mobile calls go via the base station. Two approaches are used, the first yields modified forms of the familiar Erlang and Engset formulas, while the second gives more complicated but more accurate formulas. The results of computer simulations to establish the accuracy of the formulas are described. New teletraffic formulas are also derived for the congestion in multi -cell systems. Fixed, dynamic and hybrid channel assignments are considered. The formulas agree with previously published simulation results. Simulation programs are described for the evaluation of the speech traffic of mobiles and for the investigation of a possible computer network for the control of the speech traffic. The programs were developed according to the structured progranming approach leading to programs of modular construction. Two simulation methods are used for the speech traffic: the roulette method and the time-true method. The first is economical but has some restriction, while the second is expensive but gives comprehensive answers. The proposed control network operates at three hierarchical levels performing various control functions which include: the setting-up and clearing-down of calls, the hand-over of calls between cells and the address-changing of mobiles travelling between cities. The results demonstrate the feasibility of the control netwvork and indicate that small mini -computers inter-connected via voice grade data channels would be capable of providing satisfactory control

An adaptive IEEE 802.15.4 data transmission scheme for smart grid applications

IEEE 802.15.4 networks (also known as ZigBee networks) has the features of low data rate and low power consumption. In this paper we propose an adaptive data transmission scheme which is based on CSMA/CA access control scheme, for applications which may have heavy traffic loads such as smart grids. In the proposed scheme, the personal area network (PAN) coordinator will adaptively broadcast a frame length threshold, which is used by the sensors to make decision whether a data frame should be transmitted directly to the target destinations, or follow a short data request frame. If the data frame is long and prone to collision, use of a short data request frame can efficiently reduce the costs of the potential collision on the energy and bandwidth. Simulation results demonstrate the effectiveness of the proposed scheme with largely improve bandwidth and power efficiency. © 2011 Springer-Verlag.

Desalination of brackish water by a batch reverse osmosis desalink system for use with solar thermal energy

For remote, semi-arid areas, brackish groundwater (BW) desalination powered by solar energy may serve as the most technically and economically viable means to alleviate the water stresses. For such systems, high recovery ratio is desired because of the technical and economical difficulties of concentrate management. It has been demonstrated that the current, conventional solar reverse osmosis (RO) desalination can be improved by 40–200 times by eliminating unnecessary energy losses. In this work, a batch-RO system that can be powered by a thermal Rankine cycle has been developed. By directly recycling high pressure concentrates and by using a linkage connection to provide increasing feed pressures, the batch-RO has been shown to achieve a 70% saving in energy consumption compared to a continuous single-stage RO system. Theoretical investigations on the mass transfer phenomena, including dispersion and concentration polarization, have been carried out to complement and to guide experimental efforts. The performance evaluation of the batch-RO system, named DesaLink, has been based on extensive experimental tests performed upon it. Operating DesaLink using compressed air as power supply under laboratory conditions, a freshwater production of approximately 300 litres per day was recorded with a concentration of around 350 ppm, whilst the feed water had a concentration range of 2500–4500 ppm; the corresponding linkage efficiency was around 40%. In the computational aspect, simulation models have been developed and validated for each of the subsystems of DesaLink, upon which an integrated model has been realised for the whole system. The models, both the subsystem ones and the integrated one, have been demonstrated to predict accurately the system performance under specific operational conditions. A simulation case study has been performed using the developed model. Simulation results indicate that the system can be expected to achieve a water production of 200 m3 per year by using a widely available evacuated tube solar collector having an area of only 2 m2. This freshwater production would satisfy the drinking water needs of 163 habitants in the Rajasthan region, the area for which the case study was performed.

Energy hole mitigation through cooperative transmission in wireless sensor networks

The energy balancing capability of cooperative communication is utilized to solve the energy hole problem in wireless sensor networks. We first propose a cooperative transmission strategy, where intermediate nodes participate in two cooperative multi-input single-output (MISO) transmissions with the node at the previous hop and a selected node at the next hop, respectively. Then, we study the optimization problems for power allocation of the cooperative transmission strategy by examining two different approaches: network lifetime maximization (NLM) and energy consumption minimization (ECM). For NLM, the numerical optimal solution is derived and a searching algorithm for suboptimal solution is provided when the optimal solution does not exist. For ECM, a closed-form solution is obtained. Numerical and simulation results show that both the approaches have much longer network lifetime than SISO transmission strategies and other cooperative communication schemes. Moreover, NLM which features energy balancing outperforms ECM which focuses on energy efficiency, in the network lifetime sense.

Energy-efficient multihop cooperative MISO transmission with optimal hop distance in wireless ad hoc networks

In this paper, we investigate the hop distance optimization problem in ad hoc networks where cooperative multiinput- single-output (MISO) is adopted to improve the energy efficiency of the network. We first establish the energy model of multihop cooperative MISO transmission. Based on the model, the energy consumption per bit of the network with high node density is minimized numerically by finding an optimal hop distance, and, to get the global minimum energy consumption, both hop distance and the number of cooperating nodes around each relay node for multihop transmission are jointly optimized. We also compare the performance between multihop cooperative MISO transmission and single-input-single-output (SISO) transmission, under the same network condition (high node density). We show that cooperative MISO transmission could be energyinefficient compared with SISO transmission when the path-loss exponent becomes high. We then extend our investigation to the networks with varied node densities and show the effectiveness of the joint optimization method in this scenario using simulation results. It is shown that the optimal results depend on network conditions such as node density and path-loss exponent, and the simulation results are closely matched to those obtained using the numerical models for high node density cases.

Energy efficient adaptive cooperative communications in wireless sensor networks

Energy efficiency is one of the most important performances of a wireless sensor network. In this paper, we show that choosing a proper transmission scheme given the channel and network conditions can ensure a high energy performance in different transmission environments. Based on the energy models we established for both cooperative and non-cooperative communications, the efficiency in terms of energy consumption per bit for different transmission schemes is investigated. It is shown that cooperative transmission schemes can outperform non-cooperative schemes in energy efficiency in severe channel conditions and when the source-destination distance is in a medium or long range. But the latter is more energy efficient than the former for short-range transmission. For cooperative transmission schemes, the number of transmission branches and the number of relays per branch can also be properly selected to adapt to the variations of the transmission environment, so that the total energy consumption can be minimized.

Bioactive sol-gel glasses at the atomic scale:the complementary use of advanced probe and computer modeling methods

Sol-gel-synthesized bioactive glasses may be formed via a hydrolysis condensation reaction, silica being introduced in the form of tetraethyl orthosilicate (TEOS), and calcium is typically added in the form of calcium nitrate. The synthesis reaction proceeds in an aqueous environment; the resultant gel is dried, before stabilization by heat treatment. These materials, being amorphous, are complex at the level of their atomic-scale structure, but their bulk properties may only be properly understood on the basis of that structural insight. Thus, a full understanding of their structure-property relationship may only be achieved through the application of a coherent suite of leading-edge experimental probes, coupled with the cogent use of advanced computer simulation methods. Using as an exemplar a calcia-silica sol-gel glass of the kind developed by Larry Hench, in the memory of whom this paper is dedicated, we illustrate the successful use of high-energy X-ray and neutron scattering (diffraction) methods, magic-angle spinning solid-state NMR, and molecular dynamics simulation as components to a powerful methodology for the study of amorphous materials.

Optimizing storage and memory systems for energy and performance

Electrical energy is an essential resource for the modern world. Unfortunately, its price has almost doubled in the last decade. Furthermore, energy production is also currently one of the primary sources of pollution. These concerns are becoming more important in data-centers. As more computational power is required to serve hundreds of millions of users, bigger data-centers are becoming necessary. This results in higher electrical energy consumption. Of all the energy used in data-centers, including power distribution units, lights, and cooling, computer hardware consumes as much as 80%. Consequently, there is opportunity to make data-centers more energy efficient by designing systems with lower energy footprint. Consuming less energy is critical not only in data-centers. It is also important in mobile devices where battery-based energy is a scarce resource. Reducing the energy consumption of these devices will allow them to last longer and re-charge less frequently. Saving energy in computer systems is a challenging problem. Improving a system's energy efficiency usually comes at the cost of compromises in other areas such as performance or reliability. In the case of secondary storage, for example, spinning-down the disks to save energy can incur high latencies if they are accessed while in this state. The challenge is to be able to increase the energy efficiency while keeping the system as reliable and responsive as before. This thesis tackles the problem of improving energy efficiency in existing systems while reducing the impact on performance. First, we propose a new technique to achieve fine grained energy proportionality in multi-disk systems; Second, we design and implement an energy-efficient cache system using flash memory that increases disk idleness to save energy; Finally, we identify and explore solutions for the page fetch-before-update problem in caching systems that can: (a) control better I/O traffic to secondary storage and (b) provide critical performance improvement for energy efficient systems.

Deployment of a Hybrid Multicast Switch in Energy-Aware Data Center Network: A Case of Fat-Tree Topology

Recently, energy efficiency or green IT has become a hot issue for many IT infrastructures as they attempt to utilize energy-efficient strategies in their enterprise IT systems in order to minimize operational costs. Networking devices are shared resources connecting important IT infrastructures, especially in a data center network they are always operated 24/7 which consume a huge amount of energy, and it has been obviously shown that this energy consumption is largely independent of the traffic through the devices. As a result, power consumption in networking devices is becoming more and more a critical problem, which is of interest for both research community and general public. Multicast benefits group communications in saving link bandwidth and improving application throughput, both of which are important for green data center. In this paper, we study the deployment strategy of multicast switches in hybrid mode in energy-aware data center network: a case of famous fat-tree topology. The objective is to find the best location to deploy multicast switch not only to achieve optimal bandwidth utilization but also to minimize power consumption. We show that it is possible to easily achieve nearly 50% of energy consumption after applying our proposed algorithm.

Sustainability Enhancement of a Turbine Vane Manufacturing Cell through Digital Simulation based Design

Modern manufacturing systems should satisfy emerging needs related to sustainable development. The design of sustainable manufacturing systems can be valuably supported by simulation, traditionally employed mainly for time and cost reduction. In this paper, a multi-purpose digital simulation approach is proposed to deal with sustainable manufacturing systems design through Discrete Event Simulation (DES) and 3D digital human modelling. DES models integrated with data on power consumption of the manufacturing equipment are utilized to simulate different scenarios with the aim to improve productivity as well as energy efficiency, avoiding resource and energy waste. 3D simulation based on digital human modelling is employed to assess human factors issues related to ergonomics and safety of manufacturing systems. The approach is implemented for the sustainability enhancement of a real manufacturing cell of the aerospace industry, automated by robotic deburring. Alternative scenarios are proposed and simulated, obtaining a significant improvement in terms of energy efficiency (−87%) for the new deburring cell, and a reduction of energy consumption around −69% for the coordinate measuring machine, with high potential annual energy cost savings and increased energy efficiency. Moreover, the simulation-based ergonomic assessment of human operator postures allows 25% improvement of the workcell ergonomic index.

A methodology for building energy modelling and calibration in warm climates

PEDRINI, Aldomar; WESTPHAL, F. S.; LAMBERT, R.. A methodology for building energy modelling and calibration in warm climates. Building And Environment, Australia, n. 37, p.903-912, 2002. Disponível em: . Acesso em: 04 out. 2010.