رویا احمدی

Drought is one of the most complex meteorological phenomena that can occur in most parts of the world; however, its impact is more pronounced in arid and semi-arid regions, making its study crucial for water resource management. In this research, the meteorological and hydrological drought status in the Qom-Kahak, Neyzar-Salafchegan, Marvdasht-Kharameh, and Beyza-Zarqan basins located in the Central Plateau basin was investigated using the SPI, SPEI, RDI, and SSI indices on 1-, 6- and 12-months timescales during the statistical period of 2004 to 2023. The results indicated that more than 95% of the study stations have experienced all conditions from very wet to very severe drought. SPI index on 1-month time scale in all study stations and SPEI index on 6-month time scale in 83.3% of stations and on 12-month time scale in 67.7% of stations showed drought more severely than other drought indices. Examination of the occurrence frequency for the SSI hydrological index classes on a 12-month timescale also showed that the highest drought classes were observed in Shadabad and Kharamah stations. The comparative analysis of meteorological and hydrological drought indices in each of the basins showed that showed that the highest cross-correlation between the SPI and SSI on a 12-month timescale was observed in Salafchegan and Qaleh Cham stations with a forward time lag of 12 months equal to 0.574, and the highest pearson correlation coefficient on a 12-month timescale was for Salafchegan-Qaleh Cham stations (r = 0.309 and p-value = 0.001).

In this study, 3-Picrylamino-1,2,4-triazole interaction with carbon nanocone dots was evaluated by infrared (IR), natural bond orbital (NBO) and frontier molecular orbital (FMO) computations. The negative values of adsorption energy, enthalpy changes, Gibbs free energy variations showed 3-Picrylamino-1,2,4-triazole adsorption on the surface of carbon nanocone is exothermic, spontaneous and experimentally feasible. Structural parameters including the energy of HOMO and LUMO orbitals, bandgap, electrophilicity, chemical potential, chemical hardness, density and zero-point energy were also calculated and discussed. The remarkable decrease in bandgap after the 3-Picrylamino-1,2,4-triazole adsorption on the surface of carbon nanocone demonstrated that the electrochemical conductivity and electrocatalytic properties increased after adsorbate interaction with the adsorbent and carbon nanocone can be used for construction of new electrochemical sensor in order to 3-Picrylamino-1,2,4-triazole detection and quantitation. In addition, this phenomenon showed 3-Picrylamino-1,2,4-triazole complexes with carbon nanocone can be a more powerful energetic substance than the pure 3-Picrylamino-1,2,4-triazole molecule without the nanostructure.

In this study, the performance of fullerene (C20) as an adsorbent and sensor for the removal and detection of cefalexin was scrutinized by density functional theory computations. The negative values of adsorption energies showed cefalexin interaction with the nanostructure is experimentally possible. The negative values of enthalpy changes and Gibbs free energy variations demonstrated cefalexin adsorption on the surfaces of the adsorbent is exothermic and spontaneous. The values of thermodynamic constants indicated cefalexin interaction with C20 is reversible, equilibrium and two-sided. The NBO results showed cefalexin adsorption on the pristine fullerene is a physisorption because of non-formation of chemical bonds. The influence of temperature on the adsorption process was inspected and the obtained results showed cefalexin interaction with the nanostructure is more favorable at lower temperatures. The computed DOS spectrums showed the bandgap of C20 experienced a +296.9% decline from 1.950 (eV) to 7.750 (eV). Hence, this nanostructure can be employed as a sensing material for the development of new electrochemical sensors for the detection of cefalexin.

In this study, lomustine interaction with graphene quantum dots was evaluated by infrared (IR), natural bond orbital (NBO) and frontier molecular orbital (FMO) computations. The negative values of adsorption energy, enthalpy changes, Gibbs free energy variations showed lomustine adsorption on the surface of graphene quantum dots is exothermic, spontaneous and experimentally feasible. Structural parameters including the energy of HOMO and LUMO orbitals, bandgap, electrophilicity, chemical potential, chemical hardness, density and zero-point energy were also calculated and discussed. The remarkable decrease in bandgap after the lomustine adsorption on the surface of graphene quantum dots demonstrated that the electrochemical conductivity and electrocatalytic properties increased after adsorbate interaction with the adsorbent and graphene quantum dots can be used for construction of new electrochemical sensor in order to lomustine detection and quantitation. In addition, this phenomenon showed lomustine complexes with graphene quantum dots have better reactivity and bioavailability than the pure drug molecule without nanostructure.

Wheat straw is one of the wastes produced in agricultural section that is burned in the farmlands entering huge greenhouse gases into the atmosphere. The aim of this study is to evaluate thermal energy loss from external walls of a building constructed using fired clay hollow bricks filled with compacted wheat straw. Hence, fired clay hollow bricks compared to those filled with compacted wheat straw (having a density of 0.156 g cm-3) were used to build up the walls of an experimental container model outdoor and thermal energy loss throughout the walls of it were evaluated. Comparison of thermal properties of the constructed walls using non insulated fired clay hollow bricks or insulated with compacted wheat straw including: thermal conductivity, heat flow rate and heat transfer coefficient showed decreasing from 0.2 to 0.04 W m-1 ºC-1, 18.36 to 6.98 W m-2 and 1.7 to 0.41 W m-2 °C-1, respectively, for insulated walls. The results revealed a decreased thermal energy loss between 72 to 81 percent from walls of the building constructed once compacted wheat straw with the compaction degree applied.

The large amount of diverse key data and the existence of independent data sources are two main issues in chemotherapy care. To resolve them, the use of health information technology, such as clinical information systems has been suggested. The present study aimed to review various clinical information systems used in the field of chemotherapy and the critical success factors influencing system implementation. This review study was completed in 2022. In this study, papers related to clinical information systems in the field of chemotherapy were retrieved by using keywords. The databases and the search engine were Scopus, PubMed, Science Direct, Web of Science, Ovid Medline, and Google Scholar and the time frame was between 2010 and 2022. Initially, a total of 320 papers were retrieved, and finally 21 related papers were selected. the studies conducted in the field of chemotherapy clinical information systems can be divided into five main groups which include the design and development of patient-specific information systems (two studies), the design and development of CPOE systems (six studies), other developed systems (two studies), reviewed studies (seven studies) and others (four studies) The use of clinical information systems in the field of chemotherapy is inevitable, mainly due to the wide range of benefits that these systems have. However, in order to implement these systems successfully, proper choice of technology, user training, application of standards, periodic evaluations, as well as workflow identification are required for effective use of these systems.

In this study, Melphalan interaction with graphene quantum dots was evaluated by infra red (IR), natural bond orbital (NBO) and frontier molecular orbital (FMO) computations. The negative values of adsorption energy, enthalpy changes, Gibbs free energy variations showed melphalan adsorption on the surface of graphene quantum dots is exothermic, spontaneous and experimentally feasible. Structural parameters including the energy of HOMO and LUMO orbitals, bandgap, electrophilicity, chemical potential, chemical hardness, density and zero-point energy were also calculated and discussed. The remarkable decrease in bandgap after the melphalan adsorption on the surface of graphene quantum dots demonstrated that the electrochemical conductivity and electrocatalytic properties increased after adsorbate interaction with the adsorbent and graphene quantum dots can be used for the construction of new electrochemical sensor in order to melphalan detection and quantitation. The remarkable decrease in bandgap after the melphalan adsorption on the surface of graphene quantum dots demonstrated that the electrochemical conductivity and electrocatalytic properties increased after adsorbate interaction with the adsorbent and graphene quantum dots can be used for the construction of new electrochemical sensor in order to melphalan detection and quantitation.

The global prevalence of coronation and the implementation of restrictions have caused a great deal of fear and anxiety in people in society, which in turn has caused psychological problems. The aim of this study was to determine the role of psychological flexibility and difficulty in emotion regulating in predicting corona fear among residents of Kermanshah.

The method of this study was descriptive-correlational. The research population was residents of Kermanshah in 1399, of which 317 people participated online through virtual networks. Corona Anxiety Scale (CAS), Acceptance, and Practice Version (AAQ-II) , and Difficulty Emotion Regulation (DERS) were used to collect data.

The results showed that fear of corona was negatively related to psychological resilience (r = -0/401) and positively related to difficulty in emotion regulation (r = 0/397). The results of regression analysis also showed that psychological flexibility (experiential avoidance) and difficulty in emotion regulation were able to explain %18/6 of the changes in coronary fear.

Due to the fear of coronation among individuals, programs and interventions can be implemented online or offline through workshops to increase psychological flexibility, acceptance of individuals, and improve emotion regulation strategies.

Corona-related anxiety has pervasive effects on various aspects of society. Some people are more receptive to this condition and others experience a lot of negative emotions. Therefore, the present study aimed to investigate the relationship between experiential avoidance and difficulty in emotional regulation with coronary anxiety in Kermanshah. In this study, 317 people answered online through virtual networks to The Difficulties in Emotion Regulation Scale (Gratz & Roemer, 2004), Acceptance and Action Questionnaire-II (Bond et al. 2007), and the coronavirus anxiety Scale (Lee, 2020). Pearson correlation coefficient and regression analysis were used to analyze the data. The results showed that coronary anxiety had a significant positive correlation with difficulty in regulating emotion but had a negative correlation with experience avoidance (p< .0/01). The results of the regression analysis also showed that experimental avoidance and difficulty in emotion regulation predict 0.305 of the variance of coronary anxiety. These results showed that people who have less flexibility show less acceptance of life events and for those who have difficulty controlling their emotions, events like Corona will have a negative effect on them. Therefore, it is necessary to hold online workshops and design appropriate psychological interventions.

This paper investigates the interaction of carbon nanotube with Trinitroanisole by density functional theory. For this purpose, the structures of Trinitroanisole, carbon nanotube and their derived products at two different configurations were optimized geometrically. Then, IR and frontier molecular orbital computations were implemented on them. The calculated thermodynamic parameters including Gibbs free energy changes (∆Gad), adsorption enthalpy variations (ΔHad) and thermodynamic equilibrium constants (Kth) demonstrated that adsorption of Trinitroanisole is exothermic, spontaneous and irreversible. The effect of doping carbon nanotube with tin was also checked out and the findings indicated that by supplanting carbon with tin, the adsorption process remain exothermic, spontaneous and experimentally feasible. The influence of temperature was also evaluated and the results revealed that 298 K is the optimum temperature for the desired process. The obtained specific heat capacity values proved that by interaction of carbon nanotube with the studied explosive, the heat sensitivity has declined significantly. And this abate has become more intensified by doping carbon nanotube with tin. The structural feature such as density values and N-O and C-NO2 bond lengths substantiated that the detonation pressure, explosive velocity and destructive power of the energetic materials have defused drastically after the adsorbing on the surface of carbon nanotube. The orbital molecular findings indicated that Trinitroanisole have become less reactive, conductive and electrophile after the interaction with nanostructure and this nanostructure can be used for developing novel electrochemical sensors for detection of Trinitroanisole.

In this study, Tetryl interaction with single walled carbon nanotube was evaluated by density functional theory. For this purpose, the structures of the investigated compounds were optimized geometrically. Then, IR, frontier molecular orbital FMO and Natural bond orbital NBO computations were performed on them. The obtained results such as thermodynamic parameters like adsorption enthalpy changes ΔHad, Gibbs free energy variations ΔGad, thermodynamic equilibrium constant Kth revealed that tetryl interaction with carbon nanotube is exothermic, spontaneous and non-equilibrium. The effect of temperature on the adsorption process was also checked out and the results indicated the efficiency of adsorption process has increased by decreasing the temperature. The values of specific heat capacity CV substantiated that the heat sensitivity of tetryl has declined after its interaction with carbon nanotube. The results of frontier molecular orbital parameters showed the applicability of carbon nanotube for construction of new electrochemical sensors for detection of tetryl because the bandgap increased sharply when tetryl was adsorbed on the surface of carbon nanotube therefore, the resulting decline in the electrical conductivity can be used as a signal for detection of tetryl.

The role of proline has been proven in improving joints function and cell cycle regulation. Thus, achieving plants that have the highest proline content is important. The leaves of Vitis vinifera, Portulaca oleracea and Rosmarinus officinalis were collected in autumn. Absorption was determined at 520nm in spectrophotometer with proline standard and solutions. For measurement the total amino acids content, absorption was determined at 570nm in spectrophotometer with glycine standard. Mann-Whitney U and Friedman tests and SPSS were used. Comparisons of proline contents by different solvents, amino acids and ratio of proline to amino acids in dried and fresh forms of species showed that more proline was extracted in all fresh tissues with ortho xylene and among them the highest amount of proline belonged to fresh R. officinalis with 14.864±0.544 μg/ml. In most samples of dried tissues, more proline was extracted in measurement by toluene solution, and the highest belonged to dried P. oleracea with 10.291±0.202 μg/ml. The highest average of total free amino acids was 82.663±0.325 μg/ml in fresh R. officinalis and 68.871±0.679 μg/ml in dried V. vinifera. The comparison of the two solutions function was not significant, so it is possible to use ortho xylene instead of toluene and reduce the risks. It seems that the physiological process of response to drought stress continues with proline synthesis after harvesting and thus it plays a role in development of the reproductive phase.

This paper investigates the interaction of tetryl on the surface of pure C24, Si-doped C24 and Ge-doped C24 by density functional theory. For this purpose, the structures of tetryl, pure and doped fullerenes and their complexes were optimized geometrically. Then, IR and frontier molecular orbital calculations were implemented on them. The obtained adsorption energies, Gibbs free energy variations, enthalpy changes, and thermodynamic equilibrium constants showed that the interaction of tetryl with pure and doped fullerenes is exothermic, spontaneous, irreversible and experimentally possible. The calculated specific heat capacity values proved the heat sensitivity has declined significantly after adsorption of tetryl on the surface of nanostructure. The N-O and C-O bond lengths and density of tetryl complexes with C24 exhibited the detonation pressure, explosion velocity and energetic features of tetryl have enhanced considerably after its coating on the fullerene. Molecular orbital parameters such as band gap, chemical potential, electrophilicity, chemical hardness, and maximum transferred charge capacity have also been evaluated and the results indicated that the electric conductivity of C24 has decreased after absorbing of tetryl on the surface of nano-adsorbent. Therefore, fullerene can be used as an electroactive sensing material in the construction of novel electrochemical sensors for the detection of tetryl.

In this work, the electronic properties of BP and CSi Nano cones have been investigated by self-consistent reaction field (SCRF) method in water solvent at B3PW91/6-31G (d,p) level of DFT theory for study of for interactions of 5-Fluorouracil Anticancer Drug with theses Nano cones. The percent of change of energy gap (%ΔEg) shows that the complex formation of 5-Fluorouracil with BP nano cone is more suitable.

In this study, the drug atenolol on C60 fullerene were the drug and its derivatives were optimized fullerene. NBO and NMR for complex computations required in the HF/6-31G (d) and B3LYP/6-31G (d) quantum chemistry method was used. Mechanical quantum calculations in theory level of B3LYP/6-31G were performed on structure of atenolol and nano fullerene atenolol with different positions of linking. The properties such as energetic levels and stability, HOMO and LUMO levels, chemical hardness, chemical potential and electrophilicity values were studied.

The project is comparing three types of calculation derived graphene. To evaluate the effect of silicon element to Thermochemistry parameters of absorption of prolin in these derivatives. These derivatives of graphene carbon prolin connection made, the difference is only the position of prolin (named GPC1 , GPC2 , GPC3). But in other Derivations first put silicon instead of carbon position, then is added to the silicon(named GPSi1 , GPSi2 , GPSi3).

A novel Zr,Ce-TiO2/SiO2 nanocomposite thin film was successfully prepared with various amounts of Zr4 and Ce4 as codopant ions for self-cleaning applications. A thin film was coated on a tile substrate by dip-coating and porous Zr,Ce-TiO2/SiO2 was obtained after heat treatment for 2 hours at 500 °C. The SEM images and XRD pattern showed that the optimum amount of doping ions in relation to Ti3 is 0.1%. In this circumstance, the most monotony of film was seen and the main formed phase was anatase. The sample structures were characterized by infrared spectroscopy. The nanocomposite films were found to be active for photocatalytic decomposition of methyl orange as an organic pollutant.

In this research at the first Enalapril drug and its fullerene derivative were optimized. NBO calculations and NMR for the complexes were carried out at the B3LYP/6-31G* quantum chemistry level. Different parameters such as energy levels, the amount of Chemical Shift in different atoms, the amount of HOMO/LUMO, chemical potential (µ ), chemical hardness (η), the coefficients of hybrid bonds (π, σ) and the orbital portion of the bonds p (π, σ) was performed. In another part, the valence electrons of atoms were compared. this drug as a major therapeutic category is Antihypertensive drug. In this study of fullerenes, we used nano drug carriers. The data in tables and graphs and shapes were compared and discussed.

In this research at the first fluoxetine drug and its fullerene derivative were optimized. NBO calculations and NMR for the complexes were carried out at the B3LYP/6-31G*quantum chemistry level. Different parameters such as energy levels, the amount of Chemical Shift in different atoms, the amount of HOMO/LUMO, chemical potential (µ ), chemical hardness (η), Thermodynamic Properties was determined and the coefficients of hybrid bonds (π, σ) and the orbital portion of the bonds p (π, σ) was performed. In another part, the core and the valence electrons of atoms were compared. This drug as a major therapeutic category is antidepressant drug. In this study of fullerenes, we used nano drug carriers. The data in tables and graphs and shapes were compared and discussed.

Using the Computational methods, the interaction effect of Glutamine Amino acid on Graphene was investigated. For this purpose, the Density Functional Theory) DFT (in the ground state of 6-31G was used, and the interaction effects of Glutamine on Graphene was investigated through attachment to two different base positions. Different parameters such as energy levels, the amount of Chemical Shift in different atoms, the amount of HOMO/LUMO values and related parameters like Electrophilicity scale, chemical hardness, Chemical potential, and the maximum amount of electronic charge transferred. The results of this investigation also show that the attachment of Glutamine Amino acid, as an organic compound, to the chemical structure of Graphene can change these capabilities to a great extent and also increase the role that this mixture already plays in medical, Pharmaceutical, and electronic industries.

In some remote areas one way of power electric supply is use of isolated grids with energy production from renewable sources of energy. Due to lack of control and power swing in these sources، also use of power electronic converters in these generators the grid inertia will decrease. During disturbance in isolated grids usually to maintain grid stability and frequency control، load shedding is necessary. While by short term power injection and absorption can be maintained stability of the grid without interruption in power supply. In this paper، improve frequency control in low inertia grids with create virtual inertia by flywheel energy storage system to is proposed and optimum design of flywheel energy storage is done. Studied grid in this work is a small grid that for reduce this inertia more power is provided by solar cells. Simulation results prove fast response of flywheel storage system in studied isolated low- inertia grid increase stability marginal and improve control frequency. While lack of energy storage in studied isolated grid leads to instability and frequency collapse in same frequency disturbance.

To evaluate the effect of fullerene on chemical properties of naphazoline drug in water by density functional theory (DFT) methods. Naphazoline belongs to the imidazoline class of sympathomimetics. The present study on naphazoline drug and its fullerene connected form were carried out using computerized calculations of Gaussian program in b3lyp/6-31g level in water. Impact of fullerene on naphazoline was analyzed as changes in level of some properties including energetic levels, stability, high occupancy molecular orbital (HOMO), low unoccupancy molecular orbital (LUMO) levels, chemical hardness and electrophilicity properties. Results indicated that joint of medicine and C 60 considerably decreases the energy level and the dipole moment. Therefore, reacting ability of the medicine is increased but its solubility is decreased in solution phase. Combined fullerene structure with naphazoline, as a nano-carrier, enhances reacting ability of the medicine and its low solubility in the water phase of human body.