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Urban growth boundaries are considered one of the key tools for controlling and managing the physical development of metropolitan areas. Uncontrolled and unplanned expansion in these regions has become a major challenge for urban and regional planners and managers, as this process leads to the destruction of agricultural lands and natural resources. The aim of this research is to simulate and assess future changes in growth boundaries in the Isfahan metropolitan area with the goal of preserving environmental resources and controlling physical expansion. In this regard, by adopting a positivist approach that follows an analytical and measurement-driven process, satellite imagery was utilized to assess changes in the physical expansion of the Isfahan metropolitan area. Artificial neural networks and machine learning algorithms were employed to predict the extent of future physical growth, and the projected growth boundaries were delineated. The research findings indicate that the Isfahan metropolitan area has experienced significant uncontrolled expansion, particularly in terms of physical development, over recent decades, and the reduction of agricultural and natural lands has become one of its major challenges. Based on the conducted simulations, the proposed growth boundaries can serve as an effective tool for managing and planning urban-regional development and preventing further degradation of natural resources and lands.

 

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In order to facilitate the release of floods from the dams and to prevent their damage or collapse, a structure called a spillway is used. Due to the natural and variable flow of the input to the reservoirs of the dams, there are times when the river inflow exceeds the consumption amount in the downstream agricultural lands. In these cases, excess water is discharged over the crest of the weir and flows towards the spillway, which causes high velocities. This high velocity creates low pressure areas on the spillway concrete surface, which can cause major damage to the spillway or even endanger the integrity of the dam structure. Therefore, the dam spillway must safely dissipate the kinetic energy. One of the types of weirs is the stepped spillway to facilitate the passage of the flow over the dams. One of the most obvious practical features of stepped spillways compared to other spillways is the considerable energy dissipation along the spillway. Care should be taken in designing and selecting the type of spillway to prevent potential erosion and reduce kinetic energy as the water flow passes over the spillway. One possible solution is to use a stepped spillway instead of a smooth spillway. In this study, a numeral model of a stepped spillway with different steps and slopes is used. For this purpose, ANSYS software is used for modeling free surface with application of k-ε turbulence model. In the present study, numerical simulation using the Volume of Fluid (VOF) model was used to investigate the mixing phenomenon of two phases of air and water of the free surface flow. The flow field was continued until the residuals reached 10^-7. Compared to simpler models such as Mixture, which operates solely on the basis of averaging the properties of two phases, the VOF model, is separating the phases and considering the effects of the interface. The VOF model, is capable of more accurate simulation of phenomena such as fluid mixing, turbulent flows, and heat transfer in multiphase flows. A number of hydraulic specifications which are considered in designing the stepped spillways are the pressure on the surface of the steps, velocity distribution and energy dissipation. The results from the numerical models were compared with experimental studies. They showed acceptable agreement with physical simulations. Results show that discharge and spillway slope increment reduces the amount of energy loss. In the spillway with 5 steps, for a discharge of 0.063 m³/s, the amount of energy dissipation at a slope of 26.6 degrees changes from 85 to 82% at a slope of 45 degrees, which shows a decrease of 3%. With the increase in discharge, the flow depth increases and reduces the effect of the roughness of the steps on the upper layers of the flow. Increasing the height of the steps increases the rate of energy dissipation and also increases the occurrence of negative pressures in stepped spillway. In this case, the contact surface between the main flow and the eddy currents increases. With the increase in the height of the steps, the dimensions of the rotating vortices also increase and cause a larger radius of rotation on the steps. The presence of these large rotating vortices separates the flow from the bottom of the steps and reduces the pressure on the surfaces. The number and dimensions of steps can alter the energy dissipation rate. Increase in the number of steps in a spillway with constant height, reduces the energy loss as the result of steps dimensions being shrunk

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The growth of energy consumption in modern societies has confronted world with threatening changes along with the peril of depletion of fossil resources. Therefore, exploiting the methods of sustainable design has found a high status in international planning and policy making.The most energy consumptions are happening in the building industry, about 40%, and the major part of which is spent for cooling, heating and ventilation. Therefore, using suitable measures to reduce energy consumption has a great influence on energy balance of building. Solar energy for natural ventilation has been used for centuries. Air ventilation is necessary for removing or depleting pollution that can be supplied through solar chimney. Solar chimney is a simple idea to increase natural ventilation in surrounding spaces by using solar energy and chimney effect in an air gap. The driving force in solar chimney is buoyancy force. The solar energy absorbed by chimney causes heat up the air in the chimney so that the air flows upward because of the stack effect. That can be a driving force to enhance natural ventilation. Therefore, the breeze inside the space lets the fresh air enter the space through window. There are a lot of cases which show the use of solar energy for ventilation by some absorption effect in building. The commonest design of solar chimney for ventilation is in vertical form. In the present study, the effect of solar chimney on ventilation rate has been examined in four cities of Iran with different climates. The cities were Rasht (moderate and humid climate), Tabriz (cold climate), Isfahan (hot and dry climate), Bandar Abas (hot and humid climate). Due to the lack of access to the implemented samples, the computerized simulation was used as an alternative method for field studies, the results of which by Energy Plus software in four cities of different climates show that the most suitable city is Isfahan (hot and dry climate) and the maximum ventilation is obtained there. There are also other factors that impacts solar chimney efficiency. Three cities (Isfahan, Yazd, Shiraz) of hot and dry climate were investigated to define their impact of latitude on ventilation rate.

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Soil erosion is an abstruse phenomenon which contains segregation and transmission of soil particles and runoff from rainfall and infiltration. Runoff and sediment generation was compared using rainfall simulator in grassland (St. parviflora-Br. tomentellus) and shrubland (As. parrowianus-As. gossipinus). For this purpose, vegetation map was supplied for two vegetation types four main aspects and two slope classes (12%-20% and 20%-40%)  and corresponding work units were accordingly determined Three points were selected in each unit and rainfall simulator set inside them through a randomized pattern. The intensity of rainfall simulation was 1.6 mm min^-1 with 10 minute duration and then runoff and sediment were measured. One soil sample (depth of 0–40 cm) was collected and assessed for pH, OM, EC, P, K, Ca, Mg and texture in the laboratory at the vicinity of the study area. The results of Duncan test and multiple regressions showed that grassland had more runoff and sediment than shrubland, but initial time of runoff in grassland was less than shrubland. Also aspects, slopes and soil characteristics (EC, Ca, Clay, P) had significant effects on runoff, sediment and initial time and they had linear correlation with runoff and sediment.

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In graded structure aerogels, change of pores diameter through the thickness affects the effective thermal conductivity. As the pores diameter is reversely correlated to the density, the effective thermal conductivity of aerogel is often normalized to the density and it is expressed as the B parameter. Lower values of B would be the optimum conditions for the resulting aerogel. The objective of this work is to simulate the heat transfer of the homogenous structures and to compare it with structures that pore diameter vary through the thickness. For this purpose, the structure characteristics and properties of silica aerogel along with the effect of coupling thermal conductivity have to be taken into consideration. Using the COMSOLMultiphysics®software, the heat transfer was modeled for a number of cases, including homogenous structures with minimum density (L), maximum density (H) and for an optimum structure (OPT) having a minimum value of the B parameter. The results were compared to thestructurally graded aerogels in which the density was varied in two fashions, from higher values to lower (HtL) and from lower to higher values (LtH). The change of temperature with time was tracked for all the cases. Results indicated that the minimum value of heat transfer was obtained for the structurally graded aerogel of the type of LtH (a 2-percent increase of efficiency for LtH when compared to the optimum structure (OPT)). Therefore, this structure introduce as the best candidate for producing a thermal insulator.

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Projected global climate change may have a major influence on crop yield. The likely effects of climate change caused by increasing atmospheric carbon dioxide levels on rice yield in Iran were evaluated using a mechanistic growth model for rice, GSAC-rice, running under a climate change scenario predicted for a doubled-CO2 (2xCO2) atmosphere by the Geophysical Fluid Dynamics Laboratory (GFDL) General Circulation Model (GCM). Simulations were run for two locations with contrasting climates, one in the north (Rasht) and one in the south (Ahwaz) of Iran. GFDL predicted that as a result of doubling CO2 , temperature increases by 4.5 and 4.6 0C during the rice growing season in Rasht and Ahwaz, respectively. Changes in solar radiation are minor, but rainfall during the rice growing season decreases by 38.8% (102 mm) for Rasht and 68.2% (5.8 mm) for Ahwaz. It was predicted that doubling [CO2] alone increased rice yield by 30%, but that yield decreases by 3.7 and 11.6% for each degree centigrade rise in temperature in Rasht and Ahwaz, respectively. As a result of the combined effect of both doubling [CO2] and the climate change accompanying it (predicted with GFDL), 8% greater rice could be produced in Rasht, but irrigation needs would be increased dramatically by 57%. In Ahwaz (the south of Iran), rice production could be halved and might not even remain a viable option unless plant breeders are able to produce more heat tolerant rice cultivars. It was concluded that rice production in the north and south of the country would change dramatically.

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Propane and butane that are the contents of LPG are separated from natural gas in the unit 107 of 5^th refinery of South Pars Gas Company (SPGC). The concentration of methyl mercaptan and ethyl mercaptan in the propane stream are 551 and 46ppm, respectively, and the concentration of these components in butane stream are 1218 ppm and 0.8%, respectively. In order to remove mercaptans from butane and propane, aqueous solution of sodium hydroxide with 15 to 20% wt. is used for the scrubbing. In this research, using the Petro-SIM software, which is a particular simulator for oil and gas industries, the units 113, 114, and 115 of 5^th refinery of SPGC are simulated. The results of the simulation are compared with the data of both experimental data and design documents, and they are goodly match. Then, using the software optimizer the operating parameters is optimized. The optimization results show that by increasing the extraction temperature in the unit of 115 up to 46 ° C, the concentration of mercaptan in the products can be reduced. The other independent parameters do not affect the final result of the process.

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Based on SPI and RDI indices, changes in droughts in the semi-arid areas of west Golestan Province was assessed in the GIS environment by incorporating data from Hashemabad synoptic station and 11 climatic stations. After evaluating the ability of LARS-WG5 in the simulation period (1984-2010), downscaling of HadCM3, IPCM, and GFC models was done as a group under scenarios of A1B, A2 and B1 to evaluate changes in meteorological values of precipitation, T_max, T_min, and evapotranspiration during 2011-2030.Model accuracy was studied using the coefficient of determination, index of agreement (D) and the mean error. The results showed that the highest mean values of T_max and T_min were related to the B1 and A2scenarios, with an increasing trend of 0.81and 0.91°​C, respectively. The highest mean evapotranspiration (1.34 mm) changes were under group model of B1 and A2. For precipitation, these were related to B1 (1.49 mm) and A1B (1.36 mm) scenarios. Based on the regional interpretation of drought, the central, northern and eastern parts, in spite of the current droughts, are predicted to be hit harder in the upcoming period and for more prolonged period. In this study, performance of group models to simulate climate data and use of drought indices were shown.

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In this paper, we examine the effect of the energy difference between the L- and the -valleys in compound semiconductor materials, carrier effective mass, and the scattering processes on the electron transport characteristics in MESFETs. To do this, we use the Monte Carlo simulation to demonstrate the superiority of the InGaAs MESFET, made on a semi-insulating InP substrate, over both InP and GaAs MESFETs. Furthermore, we study the effects of device structure on the electron transport characteristics. For the first time we study electron transport characteristics in the channel of a LDD InGaAs MESFET with an InP source. This structure demonstrates to have the highest average electron velocity through out its channel among the other MESFETs

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Regarding the importance of inhibiting VEGF and unique features of VHHs as a new generation of antibody-based therapeutics, the present study aimed to generate VHHs against the receptor binding domain of VEGF, thereby blocking of VEGF binding to its receptor. After preparing the gene repertoire of VHH fragments from an immunized camel, a VHH phage display library was constructed. We adopted a stringent successive biopanning to isolate the phages displaying VHH with high affinity to VEGF-RBD.A significant enrichment of phages that specifically bound to the target protein was obtained after six rounds of panning. Of the specific clones with high binding affinity screened by monoclonal phage ELISA, 52% shared the same VHH sequence, showing its high enrichment. Using molecular simulation of antigen-antibody interaction based on the crystallographic information of VEGF/VEGFR2, molecular dynamics simulations and MM/PBSA free energy calculations, we provide a reliable picture of the binding site of antibody on antigen. The key residues in the VEvhh1-VEGF interface were dissected and the energetics was analyzed by MM/PBSA. The results of studies revealed that VEvhh1 binds to the receptor binding site of VEGF with high binding energy and showed the highest affinity to the residues of VEGF which are responsible for VEGF binding to VEGFR2. Also the antibody potently covers these key functional residues of VEGF, thereby inhibiting VEGF binding to its receptor and probably abrogating its biological activity. This study may represent VEvhh1 as an anti-VEGF and anti-angiogenic candidate.

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Synthesis gas is a mixture of hydrogen gas and carbon monoxide, which usually contains carbon dioxide as an additive. This gas is the raw material in the production of many basic materials of the petrochemical industry such as methanol. Various raw materials have been used to produce synthetic gas, including natural gas (methane), hydrocarbons, and coal. This gas is also very suitable as an intermediate material for the production of industrial products, and depending on the reaction conditions and catalysts used, different chemicals may be produced in large industrial units. Modeling a synthesis gas production reactor as the heart of an operating unit in the petrochemical industry is of particular importance. Simulation of refinery units is always associated with many problems due to the complexity of the process and the lack of proper kinetics. In recent years, software such as Span Plus has been used to simulate and study refinery processes, which in this regard have to some extent facilitated and achieved the appropriate. In this research, the synthesis gas production unit is simulated with two methods of steam reforming and partial oxidation method using Aspen Plus V8.4 software. By examining parameters such as conversion rate, hydrogen to CO ratio, reactor temperature and pressure during the production process and other variables, the simulation results show that after adjusting the reaction coefficients, parameters such as inlet feed temperature, reactor length and time Residues affect the production of desired products that the use of steam reforming in terms of production of synthetic gas has a higher efficiency than the partial oxidation system.

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Abstract
Research subject: Ethylene is a very important material in petrochemical industries, whose chief application is producing polymers such as polyethylene. The steam cracking of ethane or naphtha is commonly used to produce ethylene. A small amount of acetylene is produced in this process. The amount of acetylene in the product stream should not exceed 1 ppm, because it is harmful to polymerization catalysts in downstream units. The acetylene hydrogenation unit is designed for acetylene removal in industrial plants. In this unit, the removal of acetylene up to 1 ppm in the product stream and ethylene’s selectivity are of great importance.
Research approach: In this paper, the modeling and the dynamic simulation of acetylene hydrogenation reactors of Marun petrochemical complex with considering catalyst deactivation are presented. Then, here investigated is the effect of the operating conditions such as temperature, pressure and flow rate of the reactor feed on the amount of outlet acetylene as well as ethylene’s selectivity.
Main results: The simulation results show that in order to compensate for catalyst deactivation, it is necessary to gradually increase the reactor inlet temperature. With a linear increase in the inlet temperature of the reactors from 55 to 90 ˚C in a period of 720 operating days, the amount of outlet acetylene and ethylene’s selectivity are decreased. The reactions of acetylene to ethylene and ethylene to ethane are increased by increasing the inlet temperature of acetylene hydrogenation reactors. By increasing the feed flow rate from 50 to 100 kg/s, the amount of outlet acetylene and ethylene’s selectivity are increased. The residence time is decreased by increasing the feed flow rate and thus the conversion of acetylene to ethylene is decreased (increasing the outlet acetylene in the product). The amount of outlet acetylene and ethylene’s selectivity are decreased by decreasing the inlet pressure from 40 to 33 barg.

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Research Subject: Global energy demand is increasing, so enhanced oil recovery techniques have incorporated in production processes. Water flooding is a common technique in oil recovery processes. One of the major challenges in this technique is heterogeneity of the reservoir structure which results in increased water production and reducing the oil recovery factor. Moreover, long-term water or chemical injection might lead to the increased horizontal and vertical heterogeneities in the reservoir. Selective blockage of high permeability areas and consequently improved production from low permeability regions is important for increasing the oil recovery factor. In recent years, using hydrogels in injection processes, has been associated with various field successes, indicating the ability of these materials for selectively blocking the areas of high permeability. Hydrogels are injected after water or polymer flooding to conduct the injected fluid to low permeability areas.
Research Approach: In this paper, hydrogel injection process was simulated in glass micromodels using Comsol Multiphysics software. Hydrogel functionality was studied in low permeability areas in porous media. Moreover, the optimized conditions for water flooding process was studies. For this purpose, after model validation, sensitivity analysis was performed on effective parameters on oil recovery factor and a mathematical model was presented to predict the oil recovery factor.
Main Results: Oil recovery factors obtained from experimental and simulation studies, were in good agreement with each other with absolute error values of 2.29% and 4.06%, for water and hydrogel flooding, respectively.
Four parameters of injection rate, contact angle, oil viscosity, and injection fluid viscosity were considered as effective parameters on oil recovery factor. Among them, contact angle was the most important parameter. In water flooding, the most important interacting parameters are viscosity and contact angle and the least important parameters are injection temperature and rate. In water flooding simulation studies, the thickness of the contact surface was obtained hmax/5, where  is 230 micrometers. For hydrogel injection, the contact surface thickness was obtained terpf.ep_default / 5.65. Terpf.ep_default is the thickness of contact surface, equal to 631 micrometers

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Research subject: Nowadays, due to the prevalence of coronavirus and the increasing use of disinfectant solutions and gels, the use of glycerin has also increased dramatically. But the suggested processes in this field need to be optimized in terms of production and energy consumption.

Research approach: In this paper, the transesterification method has studied and simulated, during which vegetable oil is converted into biofuel, and glycerin is also produced as a by-product of this process. For this purpose, process simulation of a conventional unit with 5.5 m³/min feed has been done in Hysys. Also, due to the importance of equipping the transesterification reactor, by importing the necessary process information, this equipment has been simulated in COMSOL MultiPhysics and the effective parameters have been studied in order to optimize the of product conversion. After validation of model, to better understand the factors affecting the performance of the transesterification reactor, the effect of selected parameters first examined by one-variable at the time design of experiment approach.
Main result: Finally, it has been shown that the feed temperature and the flowrate both have significance impact on quantity and quality of product and while providing a model for calculating the amount of glycerol produced per unit of energy consumed, the effective parameters are optimized by the response surface method. In optimal conditions of the ratio of product production to energy consumption, the temperature value was 470.7 K and the feed flow rate was 0.586 m³/s. According to the gained results, it can be obtained by adjusting the flow rate in the optimal amount, using a preheater in the production processes of biofuels and glycerin can have a significant effect on the amount of products produced so that the optimal temperature for the output of this preheater is at least 470.7 K should be considered. In the current research an optimization scheme has been suggested which can be used for different Biodiesel-Glycerol production units with varies range of flowrate.
 

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Aims: Modeling precipitation-runoff processes and forecasting river flow are an essential step in floods management and controlling, designing water structures in watersheds and droughts management.
Materials & Methods: In the present research, WetSpa distributed hydrological model was applied to simulate river flow in Ziarat watershed of Golestan Province. This basin has an area of 95 km2 and it has an average height of 1760 m above sea level. As a distributed, continuous, and physical model, WetSpa is characterized with daily or hourly time series which accounts for processes of precipitation, runoff, and evapotranspiration contexts. The model parameters include distributive and global parameters. To run model, daily data on flow, precipitation, temperature, and evaporation for years 2008–2016 were considered for calibration and validation.
Findings: The results of simulation showed a relatively good compatibility between calculated and measured hydrograph at the basin outlet. According to Nash-Sutcliffe model for calibration periodic model, efficiency coefficient estimated daily hydrographs and maximum flow rate by 57.32% and 84.11% accuracy, respectively. However, given Nash–Sutcliffe coefficient which was equaled to −385.39 and −209.06 for low and high flow, respectively, validation results are not acceptable which it can be attributed to water withdrawal and diversion dam for water harvesting before gauging stations in outle.
Conclusion: Given the calibration results, WetSpa model has great efficiency under high flow circumstances compared to low flow mainly due to model weakness in low flow estimation but as a whole model simulated total flow with acceptable accuracy.

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Energy efficiency and comfort consideration in building, contribute to significant energy saving and improvement of spatial quality. According to the importance of energy issues and lack of researches on energy use in educational buildings, climatic variation in the country and huge amount of energy consumption in educational buildings, the need of redefinition environmental design criteria is essential.
The main purpose of this article is to assess the influence of different design variables on comfort condition and energy consumption in the hot-Arid climate of Tehran. Most of the literature concerned with energy performance of school buildings is focused on using saving methods such as utilization of solar energy, constructional issues such as thermal insulation, infiltration, thermal mass, building materials, sun shadings and HVAC performance while assuring thermal comfort and indoor air quality of the building. However, the topic of energy performance and comfort condition of schools located in Iran’s climatic conditions has not been explored.
Nowadays, the subject of energy and optimizing energy consumption in different buildings and different societies is of great importance. On the other hand, energy experts claim that in designing educational buildings, natural energy resources should be used most. This subject is related to the energy consumption of schools. Furthermore, the positive effect of thermal and visual comfort on the quality of students’ education has been confirmed. Educational buildings generally are spaces with different functions.
However, classrooms not only have a central role, but also cover a great part of the school surface. Classrooms are the most fundamental and important units of the educational buildings in terms of energy consumption and thermal comfort. Students spend most of their time in the classrooms. Classrooms are more important, given the relative congestion in comparison with other educational spaces. Due to this fact, proper ventilation is considered necessary. Furthermore, students’ presence as latent thermal energy sources needs special attention in hot seasons. On the other hand, the same thermal sources can play an effective role in creating the comfortable conditions. Therefore, according to the difference of using pattern of these places and their higher internal heat gain, energy saving patterns in designing office and residential buildings cannot meet the needs of designing these buildings.
Methodology
This research using simulation method is looking forward to realize the influence of different physical variables on energy consumption in educational buildings in Tehran’s climate; the different circumstances that were resumed by diverse variables were assayed. this process took place with the help of E quest energy simulating software and during this process in two separate parts, the independent effect of each variable and the simultaneous influence of applying diverse variables on energy consumption were simulated and its results were compared and discussed in various steps.to enumerate the most essential effective parameters in determining the amount of energy consumption in educational building in Tehran’s climate, we can point out the infiltration rate, heat isolating of the building roof and windows dimension.
To understand the range of influence of each variable on the comfort condition and energy consumption in the classroom, the difference between the maximum and minimum energy consumption obtained for each of the evaluated variables was considered. This difference represents the potential savings that can be achieved by improving a variable within the considered range of values. In this work, the four main orientations were analyzed.to observer the influence of design parameters on energy consumption, a base case classroom was designed and then the absolute and simultaneous effects of different parameters were assessed. The base-case was a common classroom to where all changes were applied and examined. Based on the similar studies, the recommended value for each design variable was determined to achieve a high
performance classroom. The fixed parameters of the classroom were its size and height. The thermostat of the heating system was set at 21.1 C while the thermostat of the cooling system was set at 24 C, due to the dissimilarity in the children’s clothing in different seasons. The ventilation system provides a minimum of 4.5 air changes-per-hour (ach) when the classroom is occupied. When there were no children in theclassroom, the ventilation rate will reduce to save energy and the lighting level on the children’s tables was set at a minimum of 300 lux.
Results
The results indicate that by reducing the infiltration rate of the classroom from 4.5 ACH to 0.75 ACH, an energy saving of about 65 KWH/m2.y will achieved. The airtightness of a classroom depends on windows and doors type, quality, and materials as well as on the quality of the construction process. For obtaining infiltration rate of about 0.75 ACH, designers and contractors should give more attention to the quality control of materials and construction and energy performance of the windows and the doors. Meanwhile according to the high amount of sun radiation during the year, roof heat insulation with a 6cm polyurethane layer would reduce the energy consumption by 40 KWH / m2.y in comparison with a roof without any heat insulation. Since the windows have a significant influence on the energy consumption and performance of the classroom, In order to reduce the energy consumption, dimensions and position of the windows should be choose very carefully. It was observed that the recommended size of north and south facing windows is equal to %12 of the classrooms floor area, whilst east and west facing windows should not be exceeds from %10 of the classroom area. If the windows size exceed from %12 of floor area, the glare effect would make visual discomfort for the students. In the simulation process, three types of light control features were evaluated. The results show that with the aid of smart lighting control system, the required electrical energy for lighting would reduce 34 KWH / m2.y. And finally the types of glazing have an important role in energy consumption of the classroom. It is observed that high performance was achieved when using lowemissivity
glazing to reduce cooling loads and encourage daylight in classroom. Double glazed windows shows acceptable performance as well, in all directions compared to other alternatives.
Discussion and Conclusion
After analyzing the absolute effect of each parameters on energy consumption and comfort condition in the classroom, the cumulative effect of all parameters were analyzed. It is obvious that by changing of each parameter, the effect of other parameters will be changed. In this case two combination of design variables are assessed in “set-a” and “set-b” in which the annual energy consumption of the classroom is maximum in “set- a” and minimum in “set-b”. Based on the results obtained by simulation, this can be claimed that the proper design of classrooms in hot and arid climate, like the city of Tehran can reduce the amount of energy required for cooling, heating, ventilating and lighting systems from 232 KWH/ m2.y in “set-a” to 104 KWH/ m2.y in “set- b”. It means a %55 reduction in the classroom’s energy consumption. This statics are in conformity with the results achieved by researches in European’s green school which can reduce %55 up to %75 of heating energy consumption and 30 % up to 40 % of electrical energy consumption by using different tricks.

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Research subject: Poly (2-oxazoline) (PEOX) polymers are a family of synthetic macromolecules with biodegradable and biocompatible features. They resemble polypeptides in structure and therefore, have recently taken put to use in drug delivery. Nonetheless, these polymers suffer from relatively low thermal and mechanical performance and thus are reinforced with nanoparticles as nanocomposites. The molecular details of the reinforcement mechanism of PEOX have not yet been elucidated.
Research approach: This research work was done to reach an understanding on interaction of 2-oxazoline-based polymers with 2D nanoscale reinforcements and to shed light on the mechanism of reinforcing the respective nanocomposites. To this end, conformation and dynamics of poly (2-ethyl-2-oxazoline), as a known representative member of this family, near a functionalized graphene nanosheet were studied via classical molecular dynamics for a period of 10 ns. The effects of various temperatures and polymer chain lengths on polymer conformation and dynamics were assessed.
Main results: Molecular dynamics snapshots exhibited effective interaction of the polymer chain with the graphene nanosheet leading to adsorption, whereby conformation and dynamics of the chain underwent transition. The adsorbed polymer chain adopted a flat, folded arrangement parallel with the graphene plane. Also, the gyration radius was found to increase, when the polymer chain approached the graphene nanosheet. Pair correlation function curves revealed that the adsorption correlation length was on the order of the repeating unit end-to-end distance. Mean-square-displacement of the polymer chain decreased as it moved towards graphene. An increase in temperature led to a change in structure and dynamics of the adsorbed polymer chain.
 

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