In this work, adsorption of chlorophylls a and b pigments in aqueous solution on the inner and outer surfaces of single-walled carbon nanotube (SWCNT) has been studied using molecular dynamics simulation. The linear interaction energy algorithm has been used to calculate the binding free energy. The results show that the adsorption of two pigments is fine on the both positions. Although there is the close similarity between these two pigments, their interaction with the nanotube is different. This result is useful to separate these pigments from one another. According to interaction energy between the pigments and carbon nanotube, interaction between these pigments-SWCNT on the inner surface is stronger than the outer surface. The interaction of SWCNT with chlorophylls phytol tail is stronger than the interaction of SWCNT with porphyrin ring of chlorophylls.
One of the most perspective methods to produce SoG-Si is refinement via metallurgical route. The most critical part of this route is refinement from boron and phosphorus. Therefore, a new approach could address this problem. We propose an approach of creating surface waves on silicon melt’s surface in order to enlarge its area and accelerate removal of boron via chemical reactions and evaporation of phosphorus. A two dimensional numerical model is created which includes coupling of electromagnetic and fluid dynamic simulations with free surface dynamics. First results show behaviour similar to experimental results from literature.
OpenVSP is an aerodynamic solver developed by National Aeronautics and Space Administration (NASA) that allows building a reliable model of an aircraft. This software performs an aerodynamic simulation according to the angle of attack of the aircraft makes between the incoming airstream, and its speed. A reliable aerodynamic model of the Cessna Citation X was designed but it required a lot of computation time. As a consequence, a prediction method was established that allowed predicting lift and drag coefficients for all Mach numbers and for all angles of attack, exclusively for stall conditions, from a computation of three angles of attack and only one Mach number. Aerodynamic coefficients given by the prediction method for a Cessna Citation X model were finally compared with aerodynamics coefficients obtained using a complete OpenVSP study.
The use of CO2 in oil recovery and in CO2 capture and storage is gaining traction in recent years. These applications involve heat transfer between CO2 and the base fluid, and hence, there arises a need to improve the thermal conductivity of CO2 to increase the process efficiency and reduce cost. One way to improve the thermal conductivity is through nanoparticle addition in the base fluid. The nanofluid model in this study consisted of copper (Cu) nanoparticles in varying concentrations with CO2 as a base fluid. No experimental data are available on thermal conductivity of CO2 based nanofluid. Molecular dynamics (MD) simulations are an increasingly adopted tool to perform preliminary assessments of nanoparticle (NP) fluid interactions. In this study, the effect of the formation of a nanolayer (or molecular layering) at the gas-solid interface on thermal conductivity is investigated using equilibrium MD simulations by varying NP diameter and keeping the volume fraction (1.413%) of nanofluid constant to check the diameter effect of NP on the nanolayer and thermal conductivity. A dense semi-solid fluid layer was seen to be formed at the NP-gas interface, and the thickness increases with increase in particle diameter, which also moves with the NP Brownian motion. Density distribution has been done to see the effect of nanolayer, and its thickness around the NP. These findings are extremely beneficial, especially to industries employed in oil recovery as increased thermal conductivity of CO2 will lead to enhanced oil recovery and thermal energy storage.
Emissions are a consequence of electricity generation. A major option for low carbon generation, local energy systems featuring Combined Heat and Power with solar PV (CHPV) has significant potential to increase energy performance, increase resilience, and offer greater control of local energy prices while complementing the UK’s emissions standards and targets. Recent advances in dynamic modelling and simulation of buildings and clusters of buildings using the IDEAS framework have successfully validated a novel multi-vector (simultaneous control of both heat and electricity) approach to integrating the wide range of primary and secondary plant typical of local energy systems designs including CHP, solar PV, gas boilers, absorption chillers and thermal energy storage, and associated electrical and hot water networks, all operating under a single unified control strategy. Results from this work indicate through simulation that integrated control of thermal storage can have a pivotal role in optimizing system performance well beyond the present expectations. Environmental impact analysis and reporting of all energy systems including CHPV LES presently employ a static annual average carbon emissions intensity for grid supplied electricity. This paper focuses on establishing and validating CHPV environmental performance against conventional emissions values and assessment benchmarks to analyze emissions performance without and with an active thermal store in a notional group of non-domestic buildings. Results of this analysis are presented and discussed in context of performance validation and quantifying the reduced environmental impact of CHPV systems with active energy storage in comparison with conventional LES designs.
The paper presents the research evolution in the propylene – propane distillation process, especially for the distillation columns equipped with heat pump. The paper is structured in three parts: separation of the propylene-propane mixture, steady state process modeling, and quality control systems. The first part is dedicated to state of art of the two distillation processes. The second part continues the author’s researches of the steady state process modeling. There has been elaborated a software simulation instrument that may be used to dynamic simulation of the process and to design the quality control systems. The last part presents the research of the control systems, especially for quality control systems.
Packed columns of liquefied petroleum gas (LPG) consists of separating the liquid mixture of propane and butane to pure gas components by the distillation phenomenon. The flow of the gas and liquid inside the columns is operated by two ways: The co-current and the counter current operation. Heat, mass and species transfer between phases represent the most important factors that influence the choice between those two operations. In this paper, both processes are discussed using computational CFD simulation through ANSYS-Fluent software. Only 3D half section of the packed column was considered with one packed bed. The packed bed was characterized in our case as a porous media. The simulations were carried out at transient state conditions. A multi-component gas and liquid mixture were used out in the two processes. We utilized the Euler-Lagrange approach in which the gas was treated as a continuum phase and the liquid as a group of dispersed particles. The heat and the mass transfer process was modeled using multi-component droplet evaporation approach. The results show that the counter-current process performs better than the co-current, although such limitations of our approach are noted. This comparison gives accurate results for computations times higher than 2 s, at different gas velocity and at packed bed porosity of 0.9.
Air jet weaving is the most productive, but also the most energy consuming weaving method. Increasing energy costs and environmental impact are constantly a challenge for the manufacturers of weaving machines. Current technological developments concern with low energy costs, low environmental impact, high productivity, and constant product quality. The high degree of energy consumption of the method can be ascribed to the high need of compressed air. An energy efficiency method is applied to the air jet weaving technology. Such method identifies and classifies the main relevant energy consumers and processes from the exergy point of view and it leads to the identification of energy efficiency potentials during the weft insertion process. Starting from the design phase, energy efficiency is considered as the central requirement to be satisfied. The initial phase of the method consists of an analysis of the state of the art of the main weft insertion components in order to point out a prioritization of the high demanding energy components and processes. The identified major components are investigated to reduce the high demand of energy of the weft insertion process. During the interaction of the flow field coming from the relay nozzles within the profiled reed, only a minor part of the stream is really accelerating the weft yarn, hence resulting in large energy inefficiency. Different tools such as FEM analysis, CFD simulation models and experimental analysis are used in order to design a more energy efficient design of the involved components in the filling insertion. A different concept for the metal strip of the profiled reed is developed. The developed metal strip allows a reduction of the machine energy consumption. Based on a parametric and aerodynamic study, the designed reed transmits higher values of the flow power to the filling yarn. The innovative reed fulfills both the requirement of raising energy efficiency and the compliance with the weaving constraints.
Flaring emissions during abnormal operating conditions such as plant start-ups, shut-downs, and upsets in chemical process industries (CPI) are usually significant. Flare minimization can help to save raw material and energy for CPI plants, and to improve local environmental sustainability. In this paper, a systematic methodology based on plant-wide dynamic simulation is presented for CPI plant flare minimizations under abnormal operating conditions. Since off-specification emission sources are inevitable during abnormal operating conditions, to significantly reduce flaring emission in a CPI plant, they must be either recycled to the upstream process for online reuse, or stored somewhere temporarily for future reprocessing, when the CPI plant manufacturing returns to stable operation. Thus, the off-spec products could be reused instead of being flared. This can be achieved through the identification of viable design and operational strategies during normal and abnormal operations through plant-wide dynamic scheduling, simulation, and optimization. The proposed study includes three stages of simulation works: (i) developing and validating a steady-state model of a CPI plant; (ii) transiting the obtained steady-state plant model to the dynamic modeling environment; and refining and validating the plant dynamic model; and (iii) developing flare minimization strategies for abnormal operating conditions of a CPI plant via a validated plant-wide dynamic model. This cost-effective methodology has two main merits: (i) employing large-scale dynamic modeling and simulations for industrial flare minimization, which involves various unit models for modeling hundreds of CPI plant facilities; (ii) dealing with critical abnormal operating conditions of CPI plants such as plant start-up and shut-down. Two virtual case studies on flare minimizations for start-up operation (over 50% of emission savings) and shut-down operation (over 70% of emission savings) of an ethylene plant have been employed to demonstrate the efficacy of the proposed study.
The main goal of this article is to describe the online flood monitoring and prediction system Floreon+ primarily developed for the Moravian-Silesian region in the Czech Republic and the basic process it uses for running automatic rainfall-runoff and hydrodynamic simulations along with their calibration and uncertainty modeling. It takes a long time to execute such process sequentially, which is not acceptable in the online scenario, so the use of a high performance computing environment is proposed for all parts of the process to shorten their duration. Finally, a case study on the Ostravice River catchment is presented that shows actual durations and their gain from the parallel implementation.
The design and plantwide control of an integrated plant where the endothermic 1,4-butanediol dehydrogenation and the exothermic furfural hydrogenation is simultaneously performed in a single reactor is studied. The reactions can be carried out in an adiabatic reactor using small hydrogen excess and with reduced parameter sensitivity. The plant is robust and flexible enough to allow different production rates of γ-butyrolactone and 2-methyl furan, keeping high product purities. Rigorous steady state and dynamic simulations performed in AspenPlus and AspenDynamics to support the conclusions.
A novel hybrid model of the lumbar spine, allowing fast static and dynamic simulations of the disc pressure and the spine mobility, is introduced in this work. Our contribution is to combine rigid bodies, deformable finite elements, articular constraints, and springs into a unique model of the spine. Each vertebra is represented by a rigid body controlling a surface mesh to model contacts on the facet joints and the spinous process. The discs are modeled using a heterogeneous tetrahedral finite element model. The facet joints are represented as elastic joints with six degrees of freedom, while the ligaments are modeled using non-linear one-dimensional elastic elements. The challenge we tackle is to make these different models efficiently interact while respecting the principles of Anatomy and Mechanics. The mobility, the intradiscal pressure, the facet joint force and the instantaneous center of rotation of the lumbar spine are validated against the experimental and theoretical results of the literature on flexion, extension, lateral bending as well as axial rotation. Our hybrid model greatly simplifies the modeling task and dramatically accelerates the simulation of pressure within the discs, as well as the evaluation of the range of motion and the instantaneous centers of rotation, without penalizing precision. These results suggest that for some types of biomechanical simulations, simplified models allow far easier modeling and faster simulations compared to usual full-FEM approaches without any loss of accuracy.
Equilibrium and rate based models have been applied in the simulation of methyl tertiary-butyl ether (MTBE) synthesis through reactive distillation. Temperature and composition profiles were compared for both the models and found that both the profiles trends, though qualitatively similar are significantly different quantitatively. In the rate based method (RBM), multicomponent mass transfer coefficients have been incorporated to describe interphase mass transfer. MTBE mole fraction in the bottom stream is found to be 0.9914 in the Equilibrium Model (EQM) and only 0.9904 for RBM when the same column configuration was preserved. The individual tray efficiencies were incorporated in the EQM and simulations were carried out. Dynamic simulation have been also carried out for the two column configurations and compared.
High strength Fe-36Ni-base Invar alloys containing Al contents up to 0.3 weight percent were cast into ingots and thermodynamic equilibrium during solidification has been investigated in this study. From the thermodynamic simulation using Thermo-Calc®, it has been revealed that equilibrium phases which can be formed are two kinds of MC-type precipitates, MoC, and M2C carbides. The mu phase was also expected to form by addition of aluminum. Microstructure observation revealed the coarse precipitates in the as-cast ingots, which was non-equilibrium phase and could be resolved by the successive heat treatment. With increasing Al contents up to 0.3 wt.%, tensile strength of Invar alloy increased as 1400MPa after cold rolling and thermal expansion coefficient increased significantly. Cold rolling appeared to dramatically decrease thermal expansion coefficient.
The advent of Flexible AC Transmission Systems (FACTS) is giving rise to a new family of power electronic equipment emerging for controlling and optimizing the performance of power system, e.g. STATCOM. Static synchronous Compensator (STATCOM) is a commonly used FACTS device and has been successfully applied in power systems. In this sense, superconducting magnetic energy storage (SMES) in integration with a static synchronous compensator (STATCOM) is capable of supplying power systems with both active and reactive powers simultaneously and very rapidly, and thus is able to enhance the security dramatically. In this paper the structure and characteristics of the STATCOM/SMES is proposed. In addition, using a proper control scheme, STATCOM/ SMES is tested on an IEEE 3-bus system and more effective performance of the presented STATCOM/SMES compensator is evaluated with alone STATCOM through the dynamic simulation by using PSCAD/EMTDC software.
This paper discusses aspects of outages in the electric transmission network in the Kosovo Power System caused by the atmospheric discharges.
Frequency and location of the atmospheric discharges in Kosovo territory will be provided by a lightning location system ALARM (Automated Lightning Alert and Risk Management) and from the data from the Meteorological Department in Prishtina International Airport. These data will be used to make comparisons with the actual outages registered in the Kosovo Power System from the Kosovo Transmission, systems and market operator (KOSTT) during a specific time period.
The lines with the worst performance determined, regarding the atmospheric discharges, will be choose for further discussions in terms of over voltages caused by the direct or indirect lightning strokes.
Recommendations for protection in terms of insulator coordination and surge arresters will be given at the end and in this stage dynamic simulation will take part.
The aim of the work presented here was to either use existing forest dynamic simulation models or calibrate a new one both within the SYMFOR framework with the purpose of examining changes in stand level basal area and functional composition in response to selective logging considering trees > 10 cm d.b.h for two areas of undisturbed Amazonian non flooded tropical forest in Brazil and one in Peru. Model biological realism was evaluated for forest in the undisturbed and selectively logged state and it was concluded that forest dynamics were realistically represented. Results of the logging simulation experiments showed that in relation to undisturbed forest simulation subject to no form of harvesting intervention there was a significant amount of change over a 90 year simulation period that was positively proportional to the intensity of logging. Areas which had in the dynamic equilibrium of undisturbed forest a greater proportion of a specific ecological guild of trees known as the light hardwoods (LHW’s) seemed to respond more favorably in terms of less deviation but only within a specific range of baseline forest composition beyond which compositional diversity became more important. These finds are in line partially with practical management experience and partiality basic systematics theory respectively.
Hypertension is characterized with stress on the heart and blood vessels thus increasing the risk of heart attack and renal diseases. The Renin angiotensin system (RAS) plays a major role in blood pressure control. Renin is the enzyme that controls the RAS at the rate-limiting step. Our aim is to develop new drug-like leads which can inhibit renin and thereby emerge as therapeutics for hypertension. To achieve this, molecular dynamics (MD) simulation and receptor-based pharmacophore modeling were implemented, and three rennin-inhibitor complex structures were selected based on IC50 value and scaffolds of inhibitors. Three pharmacophore models were generated considering conformations induced by inhibitor. The compounds mapped to these models were selected and subjected to drug-like screening. The identified hits were docked into the active site of renin. Finally, hit1 satisfying the binding mode and interaction energy was selected as possible lead candidate to be used in novel renin inhibitors.
One of Effective parameters on the performance of linear induction motors is number of poles which must be selected and optimized to increase power efficiency and motor performance significantly. In this paper a double-sided linear induction motor with different poles number by using MAXWELL3D software is designed and with finite element method is analyzed electromagnetically. Then for dynamic simulation, linear motor by using MATLAB software is simulated. The results show that by adding poles number, system time response is increased and motor after more time reaches to steady state. Also propulsion force of motor is increased.
A new approach to predict the 3D structures of proteins by combining the knowledge-based method and Molecular Dynamics Simulation is presented on the chicken villin headpiece subdomain (HP-36). Comparative modeling is employed as the knowledge-based method to predict the core region (Ala9-Asn28) of the protein while the remaining residues are built as extended regions (Met1-Lys8; Leu29-Phe36) which then further refined using Molecular Dynamics Simulation for 120 ns. Since the core region is built based on a high sequence identity to the template (65%) resulting in RMSD of 1.39 Å from the native, it is believed that this well-developed core region can act as a 'nucleation center' for subsequent rapid downhill folding. Results also demonstrate that the formation of the non-native contact which tends to hamper folding rate can be avoided. The best 3D model that exhibits most of the native characteristics is identified using clustering method which then further ranked based on the conformational free energies. It is found that the backbone RMSD of the best model compared to the NMR-MDavg is 1.01 Å and 3.53 Å, for the core region and the complete protein, respectively. In addition to this, the conformational free energy of the best model is lower by 5.85 kcal/mol as compared to the NMR-MDavg. This structure prediction protocol is shown to be effective in predicting the 3D structure of small globular protein with a considerable accuracy in much shorter time compared to the conventional Molecular Dynamics simulation alone.
This research deals with techno economic analysis to select the most economic desalination method for Asalouyeh combined cycle power plant . Due to lack of fresh water, desalination of sea water is necessary to provide required DM water of Power Plant. The most common desalination methods are RO, MSF, MED, and MED–TVC. In this research, methods of RO, MED, and MED– TVC have been compared. Simulation results show that recovery of heat of exhaust gas of main stack is optimum case for providing DM water required for injected steam of MED desalination. This subject is very important because of improving thermal efficiency of power plant using extra heat recovery. Also, it has been shown that by adding 3 rows of finned tube to de-aerator evaporator, which is very simple and low cost, required steam for generating 5200 m3/day of desalinated water is obtainable.