Minimum Total Energy Research Articles

Systematic Renovation Design of Surface Water Source Heat Pump for a Hot Spring Center Based on Thermodynamic Analysis

Currently, the application and renovation of surface water heat source pump (WHSP) mainly attempt to optimize heat exchangers, water pumps, the overall system, and economic frictional head loss. The mathematical model is often established and solved with such optimization objectives as optimization parameters, control forms, costs, and feasibility of investment and construction. There are relatively few studies that optimize the operating conditions with the minimal total energy consumption of system operations, and, on this basis, pursue global optimization design of the WSHP system. Therefore, this paper aims to carry out a systematic renovation design of the surface WSHP in a hot spring center in the national forest park of northern Guilin, southwestern China’s Guangxi Zhuang Autonomous Region. The project mainly covers the design of hot spring system, air-conditioning system, and hot water system, as well as the exergy analysis of WSHP system. Among them, the design of hot spring system includes the regulation of raw water, cold water, and warmed water; the constant temperature control of hot spring pools; the waste heat utilization of warmed water from the pools. The scientific nature of the design was proved through experiments.

Rational modes of operation of complex gas transmission systems

The principles of formation of mathematical models for the choice of rational modes of operation of complex gas transmission systems with multi-shop compressor stations equipped with different types of gas pumping units are given. It is proposed to optimize the modes on the basis of the use of energy-economic characteristics of the gas transmission system, which are built on the basis of the parameters of the gas transmission system taking into account the technical condition of its elements and economic performance for a certain period. This approach ensures compliance with the principle of operation of the gas transmission system in the field of permissible modes and maximum energy consumption on the one hand and minimizing the cost of gas transportation on the other. If it is possible to use the actual data on the actual technical condition of the equipment and gas pipelines of the system, this method allows to evaluate and take into account in the further procedure the parameters of gas supply reliability. An important requirement for the optimization procedure is the stability of energy efficiency characteristics, which means that in any practical changes of non-basic regime parameters, the energy efficiency characteristic should not be shifted beyond the allowable error. The problem of optimal load distribution in a complex gas transmission system is considered based on their minimum total energy costs at a given volume of gas supply and other planning and technological constraints. The task of optimizing a multiparameter object is to find the extremum of the goal function by selecting a vector of control effects that would satisfy the constraint. The distribution of loads at the highest hierarchy for the system of main gas pipelines is obtained by finding the minimum total cost of gas compression for each pipeline. The method of construction of such characteristics and the procedure of establishing their stability are shown, which allows the formalization of the construction of the criterion dependence of the regime parameters on energy economic factors. The stated basic decisions allow to formalize the function of the purpose for a choice of a rational mode of operation of gas transmission system in the conditions of its incomplete loading.

Automated system for analysis and calculation of cold rolling strip parameters. Message 1

The article presents the results of experimental tests of the Automated system for analysis and calculation of cold rolling strip parameters (ASACCP) on a 1400 multi-stand mill, which confirmed the efficiency of the system and its suitability for industrial operation. All types of tests of the automated system (further «AS») provided by the standards were carried out. As an example, the article presents the most illustrative results that reflect all the main functions of individual subsystems included in the system. For the study, the standard sizes of strips were selected, which are currently the most produced and are in high demand among end consumers. In the process of researching the selected standard sizes, the following key tasks were set for the AU: stabilization of the process by determining the optimal rolling mode, ensuring a minimum total specific energy consumption at the maximum rolling speed, ensuring the continuity of the strip processing process (minimum breaks, downtime, etc.) and obtaining a given quality rolled strips (no surface defects, conformity of thickness and flatness to the requirements of the regulations). The tasks were solved in several stages in accordance with the functionality of the ASARPP subsystems described in message 1: screening out gross errors, checking the adequacy of the distribution and calculating the optimal ranges of the parameters of the rolling mode – RPAS; search for optimal rolling modes for the selected standard sizes according to two developed calculation methods with their subsequent comparison to check the accuracy of calculations – RMCS; calculation of the settings of the means for regulating the flatness of the strips of the selected standard sizes – SCSFCM; development of solutions for the correction of rolling parameters at non-stationary stages of the rolling process for the selected standard sizes of strips – RPCS. The verification of the adequacy of the results obtained was carried out by determining the relative measurement error, which should not exceed 5%.

Theoretical investigations of alkaline earth hydrides XH 2 (XCa, Sr, and Ba) for hydrogen storage applications

The structural, electronic, optical, and mechanical properties of XH2 (XCa, Sr, and Ba) earth hydrides) are obtained. Modified Becke-Johnson (mBJ) exchange potential with a proper choice of basic parameters is used to calculate the electronic band-structure, density of states, and optical properties. Strikingly, an excellent agreement between calculations and experiment is obtained. Under ambient conditions, XH2 (XCa, Sr, and Ba) are found to be structurally stable in the orthorhombic (PbCl2-type) structure. The calculated structural parameters, such as the lattice constant, bulk modulus are investigated. Total energy minimization indicates that examined alkaline hydrides undertake a structural phase transition from the orthorhombic (PbCl2-type) to hexagonal (Ni2In-type) phase and the transition pressures were calculated. The chemical bonding of these alkaline earth hydrides is delineated using ab initio calculation. Investigation of the electronic density of states reveals that these hydrides are insulators. Furthermore, optical parameters such as, dielectric function, reflectivity, and absorption coefficients as functions of the wavelength of incident light are computed and analyzed. Remarkably, XH2 (XCa, Sr, and Ba) are found to exhibit strong optical anisotropy. In addition, elastic constants of the single-crystal and polycrystalline forms of the investigated hydrides are numerically estimated and interpreted. The Voigt-Reuss-Hill (VRH) approximation is used to estimate the elastic constants of a surfaced polycrystalline hydrides in terms of its crystallographic texture and the elastic constants of the constituting single crystals under high pressure. The calculated optical and mechanical properties are in good agreement with previous theoretical and experimental studies.

Elastic local buckling behaviour of beetle elytron plate

Beetle elytron plate (BEP) is a biomimetic sandwich structure inspired by the internal architecture of beetle elytra and characterisedby trabeculae in the core. This type of structure has been shown to possess superior mechanical properties to conventional sandwich plates; however, there are no studies that evaluate its structural bending resistance. This paper develops an analytical method to calculate the key component of bending resistance of BEPs: the elastic local buckling load of the compression skin. It assumes that the compression skin of BEPs is simply supported by the trabecular core. After eliminating local buckling in the edges of the compression skin outside the trabeculae, two buckling zones, depending on the ratio (η) of trabecular radius to the distance between two adjacent trabeculae, are identified. At low η values (η≤0.25), elastic buckling occurs in the space of the compression skin surrounded by four adjacent trabeculae. Beyond the critical value of η (η>0.25), buckling occurs in the compression skin enclosed by individual trabecula. Guided by finite element simulation results, this paper identifies a new suite of deformation shape functions and derives local elastic buckling load for the compression skin according to the principle of minimal total potential energy. Afterwards, a convenient quadratic polynomial regression equation is proposed to modify the elastic buckling coefficient of the compression skin of equivalent conventional grid honeycomb sandwich plates, with the maximum difference between analytical calculation results and finite element simulation results being about 7%.

ANALYSIS OF ENERGY CONSUMPTION OF EXTRACTIVE DISTILLATION FLOWSHEETS OF FOUR-COMPONENT SOLVENT MIXTURE

A comparative analysis of energy consumption for extractive distillation flowsheets was carried out. This was done by the example of methanol - ethanol - acetonitrile - mixture. These solvents are used in pharmaceutical industries. The basic system methanol - ethanol - acetonitrile - water contains four binary and one ternary minimum-boiling azeotropes. Pressure change has almost no effect on the location of separatric surfaces. Therefore, extractive distillation should be used to separate solvents mixtures of any composition. Industrial entrainers dimethyl sulfoxide and glycerol are considered as selective agents. The effect of entrainer on vapor-liquid equilibrium at 30 and 101.32 kPa was evaluated by the relative volatility of the components forming azeotropes and the selectivity of the agents. The simulation was carried out on the Aspen Plus V.10.0 program environment. Two extractive distillation flosheets for the methanol - ethanol - acetonitrile - water separation are investigated. Both schemes include a two-column complex for the extractive distillation of the base mixture: in the first column, organic solvents are separated from water, and in the second column, the agent is regenerated. For subsequent separation of acetonitrile, extractive distillation with dimethyl sulfoxide or glycerol is also used. But separation of methanol-ethanol - entrainert zeotropic mixtures differs in the order of separation of components in schemes I and II. In scheme I, regeneration of the agent and further separation of the alcohol mixture is provided, in scheme II, methanol is first isolated, and then ethanol is separated from the agent. The optimized results for both schemes at columns pressures 30 and 101.32 kPa are performed. Different sets of selective agents introduced into extractive distillation columns are considered. The concept of an effective set of entrainers is introduced. The evaluation of the design alternatives need the assessment of energy demands. Total energy consumption for separation (reboiler duty) for the scheme II at 35-38% higher than values for scheme I. On the criterion of the minimum total energy consumption for the separation the scheme I was recommended: pressure columns 30 kPa, effective set of entrainers: glycerol for dehydration of the base mixture and dimethyl sulfoxide for acetonitrile isolation.

Optimization of Long-distance Oil Pipeline Production Operation Scheme

XX oil pipeline is responsible for transporting crude oil from XX to XX refinery. According to the actual operating conditions of the pipeline, it is known that the pipeline operation scheduling plan is manually formulated based on experience, resulting in a large amount of waste of fuel energy and electrical energy. In order to improve the economic benefits of pipeline operation and reduce system energy consumption, it is of great practical significance to optimize the pipeline operation scheduling scheme. In order to reduce the deviation between theoretical calculation and actual data, the total heat transfer coefficient and hydraulic friction coefficient of the pipeline are corrected and fitted according to the principle of least square method, which effectively improves the accuracy of the calculation method. Take the minimum total energy consumption cost of the entire pipeline as the objective function, take the outbound temperature and pump combination scheme of the entire pipeline as the decision variables, and take the inbound temperature, outbound temperature, flow rate, heating furnace heat load, and pump unit characteristics as constraints Conditions, the establishment of the XX oil pipeline production operation scheduling program optimization mathematical model. The model is an optimization design problem including discrete variables and continuous variables, which is solved by dynamic programming according to the structural characteristics of the model. The optimization results show that energy consumption in winter and summer has been reduced by 23% and 18%, respectively.

Theoretical study of ThO2 by first principles calculations

In this paper, the thermodynamic, structural properties and vibrational spectrum of thorium dioxide have been studied using the Density Functional Perturbation Theory (DFPT) and Density Functional Theory (DFT) in the framework of first principles calculations. Quantum espresso software, which is an open source computing code, has been used in order to compute the kohn-Sham equations to obtain the minimum total energy of crystal. The vibrational spectrum of the thorium dioxide was examined along various symmetrical directions, and the results showed the dynamical stability of the crystal system. The quasi-harmonic Debye-Einstein model as implemented in GIBBS2 Code was used to calculate the thermodynamic properties of thorium dioxide at high temperatures and pressures. The simulation results showed that the Debye temperature of thorium dioxide decreased with increasing temperature at a constant pressure and increased with increasing pressure at a constant temperature. Increasing the Debye temperature indicated an increase in the crystal stiffness and the average sound velocity. It was observed that the volumetric thermal expansion coefficient and gruneisen parameter decreased exponentially with increasing pressure at a constant temperature, while increased with increasing temperature at a constant pressure, indicating an increase in heat transfer in the crystal lattice

Optimal control problems governed by two dimensional convective Brinkman-Forchheimer equations

<p style='text-indent:20px;'>The convective Brinkman-Forchheimer (CBF) equations describe the motion of incompressible viscous fluids through a rigid, homogeneous, isotropic, porous medium and is given by</p><p style='text-indent:20px;'><disp-formula> <label/> <tex-math id="FE1"> \begin{document}$ \partial_t{\boldsymbol{u}}-\mu \Delta{\boldsymbol{u}}+({\boldsymbol{u}}\cdot\nabla){\boldsymbol{u}}+\alpha{\boldsymbol{u}}+\beta|{\boldsymbol{u}}|^{r-1}{\boldsymbol{u}}+\nabla p = {\boldsymbol{f}},\ \nabla\cdot{\boldsymbol{u}} = 0. $\end{document} </tex-math></disp-formula></p><p style='text-indent:20px;'>In this work, we consider some distributed optimal control problems like total energy minimization, minimization of enstrophy, etc governed by the two dimensional CBF equations with the absorption exponent <inline-formula><tex-math id="M1">\begin{document}$ r = 1,2 $\end{document}</tex-math></inline-formula> and <inline-formula><tex-math id="M2">\begin{document}$ 3 $\end{document}</tex-math></inline-formula>. We show the existence of an optimal solution and the first order necessary conditions of optimality for such optimal control problems in terms of the Euler-Lagrange system. Furthermore, for the case <inline-formula><tex-math id="M3">\begin{document}$ r = 3 $\end{document}</tex-math></inline-formula>, we show the second order necessary and sufficient conditions of optimality. We also investigate an another control problem which is similar to that of the data assimilation problems in meteorology of obtaining unknown initial data, when the system under consideration is 2D CBF equations, using optimal control techniques.</p>

Reliability evaluation of regional energy Internet considering electricity–gas coupling and coordination between energy stations

In view of the issues that the current comprehensive energy supply reliability evaluation mainly focuses on the distributed energy system and rarely involves the mutual coupling of energy supply networks and the coordination of energy stations in the regional energy Internet, an evaluation method of energy supply reliability considering electricity–gas coupling and coordination between energy stations was proposed. First, the framework of regional energy Internet (REI) is established, the energy flow relationship among the main parts in the REI and the influence of electricity–gas coupling on reliability are analysed; second, considering building virtual energy storage and demand response, the rigid and flexible reliability evaluation indexes are proposed from the energy and time levels; third, the operation strategies of normal, failure and repair periods of each energy station are put forward, and the optimal load reduction model of REI aiming at the minimum total rigid energy shortage is established. Moreover, the method and process of energy supply reliability evaluation combining fault mode effect analysis (FMEA) and Monte Carlo simulation are proposed. Finally, through a practical example, the impact of demand response, multiple energy storage resources, electricity–gas coupling and inter-station coordination on reliability is analysed.

Ab-initio calculation of cubic and tetragonal phase of CsPbI3 perovskite

A Study of The CsPbI3 Two-Phase Electronic Structure Has Been Made Through Calculations Using the Density Functional Theory Method. Perovskite metal halide is used as a light-absorbing material on solar cells. This material has a high level of stability and an easy fabrication process. Also, the conversion efficiency has reached 10.1%. The two crystalline phases used are the cubic phase and the tetragonal phase. The electronic structure discussed includes the ribbon electronic curve, as well as the DOS (Density of States) curve, PDOS (Projected Density of States) curve. To find out the electronic structure, and optimization calculation is performed, namely variations in lattice constants, k-points, and cut-off energy. This optimization is done to get the structure with a minimum total energy so that its stability can be achieved. It is known that the bandgap energy value of the CsPbI3 cubic is 1.44eV on the electronic and DOS curve curves. Whereas the band gap energy value of tetragonal CsPbI3 is 0.6 eV on the electronic band curve and DOS as well. This shows that CsPbI3 can be used for the perovskite semiconductor material.

Optimization design method for the bypass trajectories of infill adjustment wells in the fracturing areas of shale gas fields

In the design of a shale-gas cluster horizontal well, it is necessary to consider the bypass of the fracturing influence domains of existing wells and the interference between fracturing influence domains when the wellbore trajectories of infill adjustment wells in the fracturing areas are designed. In order to quickly evaluate the rationality of the design scheme of fracturing wellbore trajectory in an infill adjustment well, this paper adopted the vector algebra method to build a geometric model of the obstacles in the shale gas fracturing area. In this geometric model, the influence domains of hydraulic fractures are taken into account. Then, based on this geometric model, the optimization design model of bypass trajectory in the shale gas fracturing area was established by taking the minimization of total trajectory length and trajectory potential energy as the optimization objective and the anti-collision between trajectories as the constraint. Besides, the geometric check method to judge if there is any interference between fracturing influence domains was provided. Finally, the established optimization design model was verified based on the actual drilling data of Fuling Shale Gas Field in the Sichuan Basin. And the following research results were obtained. First, the obstacle sizes in fracturing areas will be seriously underestimated if the fracturing influence domains are neglected. Second, if the fracturing influence domains are neglected, the designed bypass trajectory can bypass the wellbore trajectories of old wells, but may intersect the fracturing influence domains of existing wells, thus inducing drilling accidents. In conclusion, the proposed optimization design model of bypass trajectory in the shale gas fracturing area can satisfy the constraint of anti-collision and bypass and achieve the optimization objective of minimizing total trajectory length and trajectory potential energy, and the corresponding design calculation avoids complex calculation and check.

Flutter Optimization of a Wing–Engine System with Passive and Active Control Approaches

In the present study, the flutter performance of a composite thin-walled beam wing–engine system is optimized by implementing two different control approaches: 1) passive open-loop and 2) active closed-loop control. Sequential quadratic programming and genetic algorithm methods are applied in the optimization process. In the passive control method, variable stiffness is acquired by constructing laminates of thin-walled beam with curvilinear fibers having prescribed paths. The goal is to exploit the desirable fiber paths with improved flutter performance to determine an optimized wing–engine aeroelastic configuration. In the active control strategy, piezo-composite actuators and the linear quadratic Gaussian algorithm are used to improve the flutter characteristics. A novel optimization strategy based on the total energy of the aeroelastic system is introduced and applied in both passive and active control strategies. The minimum total aeroelastic energy is an indication of ideal optimization variables, which leads to optimum flutter performance. The governing equations are formulated based on Librescu’s thin-walled beam theory and Hamilton’s principle. An unsteady aerodynamic model based on incompressible indicial aerodynamics is applied. The governing equations of motion are solved using a Ritz-based solution methodology. Numerical results demonstrate a 16 and 46% improvement in the flutter speed of the wing–engine system using the proposed passive and active control approaches, respectively. The presented results provide valuable information concerning the design of advanced lightweight and high-aspect-ratio aircraft wings with mounted engines in terms of favorable aeroelastic performance characteristics.

Band gap energy calculation of theaflavin and Cyanidin-3-Glucoside molecules as active material in Dye Sensitized Solar Cells using Density Functional Theory (DFT)

Dye-Sensitized Solar Cell (DSSC) is one of photovoltaic (PV) cell which converts solar energy into electrical energy, by using dye as its active material. In this study, total energy and bandgap energy of natural dyes such as theaflavin and cyanidin-3-glucoside (C3G) molecules were calculated using density functional theory (DFT) method via quantum espresso software. Optimization of some calculation parameters such as cutoff energy, pseudopotential and k-point have been done to ensure minimum total energy of dyes molecule. Based on the result, the total and bandgap energy of theaflavin is 10172.80 eV and 1.96 eV, while the total and bandgap energy of the C3G molecule is 8442.26 eV and 1.73 eV. From these results, further investigation is necessary to the opportunities of the two dyes as DSSC sensitizers.

New Control Approaches for Trajectory Tracking and Motion Planning of Unmanned Tracked Robot

This work proposes new control approaches for tracking and motion planning of Unmanned Ground Vehicles (UGVs) that utilize skid steering system. This work proposes an energy based Variable Structure Control (VSC) scheme, in which two independent Sliding Control Surfaces (SCS)s are designed based on the system states. Particularly, the controller is designed based on the assessment and the minimization of the systems total energy by finding an explicit relation between the controller gains and the slope of the sliding surface. The work also discusses a new fuzzy potential approach for motion planning of UGV. The Fuzzy system generates an attractive force that pulls the UGV effectively toward a moving or stationary target, and a repulsive force, which is required to avoid any stationary or moving obstacles. Both, the VSC and the motion planning were validated by a nonlinear model of an Unmanned Tracked Robot (UTR) on different trajectories, and was compared with different control schemes. Simulation results show superiority of the proposed VSC over other methods with less control effort. Furthermore, the new motion planning controller proved its high capacity in producing a smooth and dynamic trajectory to allow an UGV to track a target and to avoid obstacles.

Scavenging of OH and OOH radicals by polyradicals of small polycyclic aromatic hydrocarbons.

The hydroxyl and peroxyl radicals, particularly the former, occur abundantly and damage almost all types of materials. Polycyclic aromatic hydrocarbons (PAHs) and their polyradicals (all hydrogens removed) have been considered as models for graphene in some recent studies. Geometries of different adducts of polyradicals of two small PAHs having four and nine benzene rings with an OH or OOH radical each were optimized employing unrestricted density functional theory and two different density functionals. The ground states of all the adducts involving the PAHs had doublet spin multiplicity while those involving the polyradicals had doublet, quartet, sextet, or octet spin multiplicity that was decided on the basis of calculated minimum total energies for optimized geometries. Binding energies of the adducts of an OH or OOH radical at the different sites of the polyradicals of PAHs showed that the OH radical would bind with these systems much more strongly than the OOH radical while both the radicals would bind much more strongly with the polyradicals than with the PAHs. Furthermore, both the OH and OOH radicals are found to bind at the edges of the polyradicals much more strongly than at their interior sites. It is shown that polyradicals can serve as efficient scavengers of OH and OOH radicals and therefore, these materials can be used to protect both biological and non-biological systems from damage due to reactions with these radicals.

Semi-active vibration control unit tuned to maximise electric power dissipation

This paper proposes a local approach for the on-line tuning of a semi-active vibration control unit, which is set to reduce the resonant response of target low-order flexural modes of distributed structures subject to broadband stochastic disturbances. The idea is to have multiple self-contained units, which can be fixed on thin walled structures to reduce flexural vibration and sound radiation at low audio frequencies where the dynamics of the structures is controlled by the resonant response of low-order flexural modes. The unit is formed by an electromagnetic seismic transducer connected to a resistive-inductive shunt. The proposed local tuning criterion is based on the maximisation of the time-averaged electrical power dissipated by the shunt. Both simulation and experimental results are presented for a setup where a unit is mounted on a thin plate model wall-structure excited by a broadband random force and is set to reduce the resonant response of target flexural modes. The paper investigates the physics of four tuning criteria with reference to the resonant response of the target flexural natural modes. First, the minimisation of the time-averaged total flexural kinetic energy of the plate; second, the maximisation of the time-averaged vibration power absorbed by the unit; third, the maximisation of the time-averaged mechanical power dissipated by the transducer and fourth, the maximisation of the time-averaged electrical power dissipated by the coil and shunt. The paper shows that, for small mechanical and Eddy currents damping effects of the transducer, the maximisation of the time-averaged electric power dissipated by the coil and shunt gives similar tuning parameters, and thus comparable vibration control effects, than the reference cost function based on the minimisation of the time-averaged total flexural kinetic energy of the plate.

Electronic, structural and optical properties of zincblend and wurtizite cadmium selenide (CdSe) using density functional theory and hubbard correction

Zinc blend (zb) and wurtizite (wz) structure of cadmium selenide (CdSe) is determined using density-functional theory within local density approximation (LDA), generalized gradient approximation (GGA), Hubbard-correction (GGA+U) and Hybrid functional approximation (PBE0 or HSE06). The first principle pseudopotential plane wave is used and the relaxed atomic position for the CdSe in zb and wz structure was obtained by using total energy and force minimization method following the Hellmann Feynman approach. The convergence test of total energy with respect to cutoff energy and k-point sampling is performed . The equilibrium lattice constant and unit cell volume of CdSe in both phases are calculated and the obtained value is compared` with experimental values. In addition the band gap of CdSe is analyzed using DFT within LDA, GGA, DFT+U and PBE0 to approximate the unknown exchange correlation functional. The band gap values obtained using LDA and GGA are severally under estimated due to their poor approximation of exchange-correlation potential. This problem was improved by using projector augmented-wave pseudopotential within Hubbard-correction (GGA+U) and the hybrid functional approximation. Optical properties: complex and real parts of dielectric function, energy loss spectrum and absorption coefficient of CdSe in both ZB and WZ phase were studied.

The Spherical Robot Transfer Problem with Minimal Total Kinetic Energy*

The Spherical Robot Transfer Problem with Minimal Total Kinetic Energy*

Molecular structure, HOMO and LUMO studies of Di(Hydroxybenzyl) diselenide by quantum chemical investigations

In this paper, the optimization of the structure of di(hydroxybenzyl) diselenide and its studies on HOMO and LUMO energy levels, hardness and Mulliken population using density functional theory (DFT)are reported. Molecular optimization is carried out at all the eight GGA functionals. The total minimum energy is calculated for the titled molecule at various functionals are in the order of BLYP > RPBE > BOP > PBE > PW91 > VWN-BP > BP > HCTH. Therefore, the results obtained at BLYP functional are considered for the remaining study of this work. From the contribution of the bands, the calculated HOMO-LUMO electronic transition is 2.101 eV. The study of HOMO and LUMO is extended to the calculation of the electron affinity, the ionization potential, and the chemical hardness. Chemical shifts for 1H and 13C NMR are also predicted. In 1H and 13C NMR, H25/ H32 and C5/C16 resonance signals are expected to be highly deshielded based on the Mulliken population analysis.