Levitation effect and its relationship with the underlying potential energy landscape

Positions of potential energy minima for spherical monatomic sorbates in zeolite NaY have been identified for different sizes of the sorbate. It is found that for small sorbates (sigma less than or equal to 4.96 Angstrom) there are only six adsorption sites per alpha-cage, which are located close to the inner surface of the alpha-cage. For larger sorbates, additional sites of comparable energies appear close to the 12-ring window which forms the bottleneck for intercage diffusion. Minimum energy paths between these sites have been computed. These suggest that the barriers for both intracage and intercage site-to-site migrations are comparable and decrease with increase in sorbate size. Earlier simulation studies on the diffusion of monatomic sorbates in zeolites indicated that there is a dramatic change in the nature of dependence of D on sorbate size around 4.96 Angstrom, for zeolite NaY. Therefore, the present results suggest that the dependence of D on sorbate size and the changes in the potential energy landscape are correlated. The sorbate-zeolite system is characterized by a flatter potential energy landscape when the sorbate size is large. (C) 1999 American Institute of Physics. [S0021-9606(99)51110-0].

Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model

The two-phase thermodynamic (2PT) model is used to determine the absolute entropy and energy of carbon dioxide over a wide range of conditions from molecular dynamics trajectories. The 2PT method determines the thermodynamic properties by applying the proper statistical mechanical partition function to the normal modes of a fluid. The vibrational density of state (DoS), obtained from the Fourier transform of the velocity autocorrelation function, converges quickly, allowing the free energy, entropy, and other thermodynamic properties to be determined from short 20-ps MD trajectories. The anharmonic effects in the vibrations are accounted for by the broadening of the normal modes into bands from sampling the velocities over the trajectory. The low frequency diffusive modes, which lead to finite DoS at zero frequency, are accounted for by considering the DoS as a superposition of gas-phase and solid-phase components (two phases). The analytical decomposition of the DoS allows for an evaluation of properties contributed by different types of molecular motions. We show that this 2PT analysis leads to accurate predictions of entropy and energy of CO2 over a wide range of conditions (from the triple point to the critical point of both the vapor and the liquid phases along the saturation line). This allows the equation of state of CO2 to be determined, which is limited only by the accuracy of the force field. We also validated that the 2PT entropy agrees with that determined from thermodynamic integration, but 2PT requires only a fraction of the time. A complication for CO2 is that its equilibrium configuration is linear, which would have only two rotational modes, but during the dynamics it is never exactly linear, so that there is a third mode from rotational about the axis. In this work, we show how to treat such linear molecules in the 2PT framework.

Decentralized Sustainable Energy Planning of Tumkur District, India

Present work shows the feasibility of decentralized energy options for the Tumkur district in India. Decentralized energy planning (DEP) involves scaling down energy planning to subnational or regional scales. The important aspect of the energy planning at decentralized level would be to prepare an area-based DEP to meet energy needs and development of alternate energy sources at least-cost to the economy and environment. The geographical coverage and scale reflects the level at which the analysis takes place, which is an important factor in determining the structure of models. In the present work, DEP modeling under different scenarios has been carried out for Tumkur district of India for the year 2020. DEP model is suitably scaled for obtaining the optimal mix of energy resources and technologies using a computer-based goal programming technique. The rural areas of the Tumkur district have different energy needs. Results show that electricity needs can be met by biomass gasifier technology, using biomass feedstock produced by allocating only 12% of the wasteland in the district at 8 t/ha/yr of biomass productivity. Surplus electricity can be produced by adopting the option of biomass power generation from energy plantations. The surplus electricity generated can be supplied to the grid. The sustainable development scenario is a least cost scenario apart from promoting self-reliance, local employment, and environmental benefits. (C) 2010 American Institute of Chemical Engineers Environ Prog, 30: 248-258, 2011

Smart applications for energy harvested WSNs

A Wireless Sensor Network (WSN) powered using harvested energies is limited in its operation by instantaneous power. Since energy availability can be different across nodes in the network, network setup and collaboration is a non trivial task. At the same time, in the event of excess energy, exciting node collaboration possibilities exist; often not feasible with battery driven sensor networks. Operations such as sensing, computation, storage and communication are required to achieve the common goal for any sensor network. In this paper, we design and implement a smart application that uses a Decision Engine, and morphs itself into an energy matched application. The results are based on measurements using IRIS motes running on solar energy. We have done away with batteries; instead used low leakage super capacitors to store harvested energy. The Decision Engine utilizes two pieces of data to provide its recommendations. Firstly, a history based energy prediction model assists the engine with information about in-coming energy. The second input is the energy cost database for operations. The energy driven Decision Engine calculates the energy budgets and recommends the best possible set of operations. Under excess energy condition, the Decision Engine, promiscuously sniffs the neighborhood looking for all possible data from neighbors. This data includes neighbor's energy level and sensor data. Equipped with this data, nodes establish detailed data correlation and thus enhance collaboration such as filling up data gaps on behalf of nodes hibernating under low energy conditions. The results are encouraging. Node and network life time of the sensor nodes running the smart application is found to be significantly higher compared to the base application.

Profile-Based Load Scheduling in Wireless Energy Harvesting Sensors for Data Rate Maximization

In this paper, power management algorithms for energy harvesting sensors (EHS) that operate purely based on energy harvested from the environment are proposed. To maintain energy neutrality, EHS nodes schedule their utilization of the harvested power so as to save/draw energy into/from an inefficient battery during peak/low energy harvesting periods, respectively. Under this constraint, one of the key system design goals is to transmit as much data as possible given the energy harvesting profile. For implementational simplicity, it is assumed that the EHS transmits at a constant data rate with power control, when the channel is sufficiently good. By converting the data rate maximization problem into a convex optimization problem, the optimal load scheduling (power management) algorithm that maximizes the average data rate subject to energy neutrality is derived. Also, the energy storage requirements on the battery for implementing the proposed algorithm are calculated. Further, robust schemes that account for the insufficiency of battery storage capacity, or errors in the prediction of the harvested power are proposed. The superior performance of the proposed algorithms over conventional scheduling schemes are demonstrated through computations using numerical data from solar energy harvesting databases.

Throughput Maximization of Delay-Constrained Traffic in Wireless Energy Harvesting Sensors

A wireless Energy Harvesting Sensor (EHS) needs to send data packets arriving in its queue over a fading channel at maximum possible throughput while ensuring acceptable packet delays. At the same time, it needs to ensure that energy neutrality is satisfied, i.e., the average energy drawn from a battery should equal the amount of energy deposited in it minus the energy lost due to the inefficiency of the battery. In this work, a framework is developed under which a system designer can optimize the performance of the EHS node using power control based on the current channel state information, when the EHS node employs a single modulation and coding scheme and the channel is Rayleigh fading. Optimal system parameters for throughput optimal, delay optimal and delay-constrained throughput optimal policies that ensure energy neutrality are derived. It is seen that a throughput optimal (maximal) policy is packet delay-unbounded and an average delay optimal (minimal) policy achieves negligibly small throughput. Finally, the influence of the harvested energy profile on the performance of the EHS is illustrated through the example of solar energy harvesting.

Delay and energy optimal two-hop relaying in delay tolerant networks

We study the trade-off between delivery delay and energy consumption in delay tolerant mobile wireless networks that use two-hop relaying. The source may not have perfect knowledge of the delivery status at every instant. We formulate the problem as a stochastic control problem with partial information, and study structural properties of the optimal policy. We also propose a simple suboptimal policy. We then compare the performance of the suboptimal policy against that of the optimal control with perfect information. These are bounds on the performance of the proposed policy with partial information. Several other related open loop policies are also compared with these bounds.

Analytical models for energy consumption in infrastructure WLAN STAs carrying TCP traffic

We develop analytical models for estimating the energy spent by stations (STAs) in infrastructure WLANs when performing TCP controlled file downloads. We focus on the energy spent in radio communication when the STAs are in the Continuously Active Mode (CAM), or in the static Power Save Mode (PSM). Our approach is to develop accurate models for obtaining the fraction of times the STA radios spend in idling, receiving and transmitting. We discuss two traffic models for each mode of operation: (i) each STA performs one large file download, and (ii) the STAs perform short file transfers. We evaluate the rate of STA energy expenditure with long file downloads, and show that static PSM is worse than just using CAM. For short file downloads we compute the number of file downloads that can be completed with given battery capacity, and show that PSM performs better than CAM for this case. We provide a validation of our analytical models using the NS-2 simulator.

Direct and sensitized (energy and electron transfer) geometric isomerization of stilbene within zeolites: a comparison between solution and zeolite as reaction media

The trans- and cis-stilbenes upon inclusion in NaY zeolite are thermally stable. Direct excitation and triplet sensitization results in geometric isomerization and the excited state behavior under these conditions are similar to that in solution. Upon direct excitation, a photostationary state consisting of 65% cis and 35% trans isomers is established. Triplet sensitization with 2-acetonaphthone gave a photostationary state consisting of 63% cis and 37% trans isomers. These numbers are similar to the ones obtained in solution. Thus, the presence of cations and the confined space within the zeolite have very little influence on the overall chemistry during direct and triplet sensitization. However, upon electron transfer sensitization with N-methylacridinium (NMA) as the sensitizer within NaY, isomerization from cis-stilbene radical cation to trans-stilbene occurs and the recombination of radical ions results in triplet stilbene. Prolonged irradiation gave a photostationary state (65% cis and 35% trans) similar to triplet sensitization. This behavior is unique to the zeolite and does not take place in solution. Steady state fluorescence measurements showed that the majority of stilbene molecules are close to the N-methylacridinium sensitizer. Diffuse reflectance flash photolysis studies established that independent of the isomer being sensitized only trans radical cation is formed. Triplet stilbene is believed to be generated via recombination of stilbene radical cation and sensitizer radical anion. One should be careful in using acidic HY zeolite as a medium for photoisomerization of stilbenes. In our hands, in these acidic zeolites isomerization dominated the photoisomerization. (C) 2002 Elsevier Science B.V. All rights reserved.

Electrochemical studies of polyaniline in a gel polymer electrolyte - High energy and high power characteristics of a solid-state redox supercapacitor

Studies on redox supercapacitors employing electronically conducting polymers are of great importance for hybrid power sources and pulse power applications. In the present study, polyaniline (PANI) has been potentiodynamically deposited on stainless steel substrate and characterized in a gel polymer electrolyte (GPE). Use of the GPE facilitates a voltage limit of the capacitor to 1 V, instead of 0.75 V in aqueous electrolytes. From charge-discharge studies of the solid-state PANI capacitors, a specific capacitance of 250 F g(-1) has been obtained at a specific power of 7.5 kW kg(-1) of PANI. The values of specific capacitance and specific power are considerably higher than those reported in the literature. High energy and high power characteristics of the PANI are presented. (C) 2002 The Electrochemical Society.

Energy released during arc crack propagation

The problem of circular arc cracks in a homogeneous medium is revisited. An unusual but simple method to calculate the energy change due to arc crack propagation along a circle is illustrated based on the earlier work of Sih and Liebowitz (1968). The limiting case of crack of angle 27pi is shown to correspond with the problem of a circular hole in a large plate under remote loading.

Energy transfer efficiency distributions in polymers in solution during folding and unfolding

Distribution of fluorescence resonance energy transfer (FRET) efficiency between the two ends of a Lennard-Jones polymer chain both at equilibrium and during folding and unfolding has been calculated, for the first time, by Brownian dynamics simulations. The distribution of FRET efficiency becomes bimodal during folding of the extended state subsequent to a temperature quench, with the width of the distribution for the extended state broader than that for the folded state. The reverse process of unfolding subsequent to a upward temperature jump shows different characteristics. The distributions show significant viscosity dependence which can be tested against experiments.

DNA Free Energy-Based Promoter Prediction and Comparative Analysis of Arabidopsis and Rice Genomes

The cis-regulatory regions on DNA serve as binding sites for proteins such as transcription factors and RNA polymerase. The combinatorial interaction of these proteins plays a crucial role in transcription initiation, which is an important point of control in the regulation of gene expression. We present here an analysis of the performance of an in silico method for predicting cis-regulatory regions in the plant genomes of Arabidopsis (Arabidopsis thaliana) and rice (Oryza sativa) on the basis of free energy of DNA melting. For protein-coding genes, we achieve recall and precision of 96% and 42% for Arabidopsis and 97% and 31% for rice, respectively. For noncoding RNA genes, the program gives recall and precision of 94% and 75% for Arabidopsis and 95% and 90% for rice, respectively. Moreover, 96% of the false-positive predictions were located in noncoding regions of primary transcripts, out of which 20% were found in the first intron alone, indicating possible regulatory roles. The predictions for orthologous genes from the two genomes showed a good correlation with respect to prediction scores and promoter organization. Comparison of our results with an existing program for promoter prediction in plant genomes indicates that our method shows improved prediction capability.

Fracture energy and softening behavior of high-strength concrete

An experimental investigation on the fracture properties of high-strength concrete (HSC) is reported. Three-point bend beam specimens of size 100 x 100 x 500 mm were used as per RILEM-FMC 50 recommendations. The influence of maximum size of coarse aggregate on fracture energy, fracture toughness, and characteristic length of concrete has been studied. The compressive strength of concrete ranged between 40 and 75 MPa. Relatively brittle fracture behavior was observed with the increase in compressive strength. The load-CMOD relationship is linear in the ascending portion and gradually drops off after the peak value in the descending portion. The length of the tail end portion of the softening curve increases as the size of coarse aggregate increases. The fracture energy increases as the maximum size of coarse aggregate and compressive strength of concrete increase. The characteristic length of concrete increases with the maximum size of coarse aggregate and decreases as the compressive strength increases, (C) 2002 Elsevier Science Ltd. All rights reserved.