Experimental and TDDFT materials simulation of thermal characteristics and entropy optimized of Williamson Cu

Scientific Reports volume 12,

Scientific Reports volume 12, Article number: 18130 (2022) Cite this article

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Current investigation emphasizes the evaluation of entropy in a porous medium of Williamson nanofluid (WNF) flow past an exponentially extending horizontal plate featuring Parabolic Trough Solar Collector (PTSC). Two kinds of nanofluids such as copper-methanol (Cu-MeOH) and alumina-methanol (Al2O3-MeOH) were tested, discussed and plotted graphically. The fabricated nanoparticles are studied using different techniques, including TDDFT/DMOl3 method as simulated and SEM measurements as an experimental method. The centroid lengths of the dimer are 3.02 Å, 3.27 Å, and 2.49 Å for (Cu-MeOH), (Al2O3-MeOH), and (Cu-MeOH-αAl-MOH), respectively. Adequate similarity transformations were applied to convert the partial differential equation (PDEs) into nonlinear ordinary differential equations (ODEs) with the corresponding boundary constraints. An enhancement in Brinkmann and Reynolds numbers increases the overall system entropy. WNF parameter enhances the heat rate in PTSC. The thermal efficiency gets elevated for Cu-MeOH than that of Al2O3-MeOH among 0.8% at least and 6.6% in maximum for varying parametric values.

Nowadays, no one can deny the essential need to find a renewable and sustainable energy source for generating electric power which ensures to fulfill immense demand for energy. Therefore, solar energy is considered the greatest resource relative to other forms of renewable energy resources. The main aim of solar energy is to absorb more solar energy to concentrate on improving the operating temperature. The well-known efficient concentrating solar systems that can attain elevated temperatures are Linear Fresnel, central tower, dish sterling, and parabolic trough collectors. Several forms of parabolic trough collector have been largely investigated and tested in recent years, in need to find a sustainable energy source for generating electric power. In addition to the parabolic collector design parameters, researchers are now focusing on the modification of absorber tubes. The collector's efficiency is enhanced by the solar absorption power of the absorption pipe. The absorption pipe is located between the working fluid and solar radiation which heat the absorber tube. the solar energy absorption allows the tube of the absorber to heat up. Heat is then transported to the liquid over the convective process by traveling through the outer side of the absorber tube to its inner side. The intermediate loss of heat because of thermal transfer modes from the surface of the hot absorber tube to the atmosphere results in a reduction of the collector's performance. The range of vigorous investigation1 is optimizing the heliacal absorption of these fluids.

In thermal absorption photovoltaic panels with improved optical properties, nanofluids are a suitable substitute for traditional working fluids. As per the available study, it is revealed that numerous analyzes have been carried out to research the thermal increase in the competence of PTSC employing various nanoparticles. In recent years, nanofluids, a combination of purely liquid with metallic nanoparticles, have received significant attention due to their extraordinary thermo-physical features. Akbarzadeh and Valipour2 have investigated the thermal improvement of nanofluid parabolic troughs. Nanofluid was prepared with a two-step protocol to be analyzed at the size concentration of 0.05%, 0.1%, and 40.3%. They analysed that the lesser size concentrations results in the efficiency of the device being leveled off. Sahin et al.3 showed that binary nanofluids exhibit well assets than regular nanoliquids. Proper nanoparticle dispersion is an important problem for sufficient solar uptake. An intensive review on nanofluid was studied by Sarkar et al.4. The utilization of Al2O3/synthetic-oil nanoliquid has been broadly researched by numerous researchers. Proper hybridization can make it extremely promising for hybrid nanofluids to improve heat transmission. Wang et al.5 proved that utilizing Al2O3/synthetic oil nanofluid as an operating liquid could significantly reduce the temperature gradients in the absorber. They found that the growing concentrations of particles lead to a decrease in absorber deformation.

Excellent corrosion resistance and modulus, resistance to attacks from molten metals and non-oxide materials, chemical inertness in both oxidizing and reducing atmospheres up to 1000 °C, and exceptional electromagnetic shielding, alumina and copper are two of the most important materials. [Cu]NPs and [Al2O3]NPs may be employed as an effective material in a numerous applications such as adsorbent and catalytic support due to their intrinsic acid–base characteristics, attractive mechanical features, and changeable surface physicochemical properties6,7,8.

The employ of nanofluids is well known in the literature obtainable, in comparison with standard Newtonian fluids to effectively boost the efficacy of solar thermal collectors. The potency of nanofluids is dependent on the type and concentrations of nanoparticles in normal liquid and thermophysical properties of resultant nanofluids. In this regard, Jouybari et al.9 explored the nanoliquid flow across a flat surface in a penetrable substance. They further noted that the performance of solar collectors increased by up to 6% to 8% percent using differing quantities of nanoparticles. In contrast, Parvin et al.10 employed a finite element system in the obtainment of various nanofluid solutions with direct absorption solar collectors with integrated heat stream effects in the existence of three forms of H2O-suspended nanoparticles (i.e. Cu, Al, Ti). In this study, the authors concluded that Cu-H2O raised the competence of SC than Al2O3-water and TiO2-H2O nanofluids. In the study11, an artificially neuronal network was designed specifically for the optimization of turbulence flowing of Al2O3 nanofluid within the PTSC. Findings indicate that an ideal fractional size exists for every mean flowing temperature and nanoparticles diameter. Effectiveness of water-based carbon nanoparticles inside SC array was presented by Mahbubul et al.12. It was found that collector efficiency using water was 56.7% and 66% when a nanofluid was used. In brief, Nanofluids are therefore very relevant tools for increasing the efficiency of solar collectors. Sharafeldin and Grof13 investigating the efficacy of SC flattened duct ceria -H2O suspended nanofluid. In their experimentation, they utilized tri-reformed CeO2 nanoparticle with size fractions of 0.015%, 0.025% and 0.035%. They also discovered that the strongest effect of the emptied solar tube is 0.025% size. Khan et al.14 have equated the performance of a nanoliquid in a PTSC with a modified absorption geometric pipe. Best thermal performance is obtained by associating the use of nanoliquids and the insertion of a twisted ribbon. Nevertheless, it is noticeable that these techniques for improving thermal performance have a foremost disadvantage because they generate a higher pressure-drop that increases the consumption of the SC in the pumping-power area.

Generally by suspending the nanomolecules in the normal Newtonian liquid give rise to resultant non-Newtonian fluids. As mentioned earlier, non-Newtonian models are considered superior in thermal transport nanofluids. We thus take WNF into account, taking the role of non-Newtonian fluid into account in this analysis. The model of WNF represents the flow of non-Newtonian pseudoplastic fluids. This pseudoplastic non-Newtonian Williamson-type has abundant implementations, like these are used in digging processes to spin the liquid throughout the total procedure. These types are likewise utilized in the industrial of fabricated greases etc. Williamson examined and suggested the behaviour of pseudo plastic material15 in 1929 which was used later by several researchers (e.g. Dapra and Vasudev16) to examine liquid inflow. Hashim et al.17 applied the Runge–Kutta scheme to investigate thermophysical flow characteristics of WNF. They have shown that both the temperature and solid fraction volume rise with enhancing thermophoretic factors. It was also found that increased heat source factor values led to a decrease in liquid temperature. Inclination flux analyses of magnetized WNF were given by Keller's box method by Anwar et al.18. Authors found that the number of Sherwood rises with the amount of the parameter of non-Newtonian Williamson, whereas the number of Nusselt drops with the values of greater tilt. Mishra and Mathur19 recently reported the semi-analytical Williamson nanofluid approach for the presence of a boundary condition of melting heat transfer. The researchers20 and21, categorized WNF as viscoelastic liquids. The study of thermal behavior was conducted by Nadeem et al.22,23,24 on WNF over permeable medium in the presence of slip condition. They were the first to develop the equations of the 2-D boundary layer for WNF flow through porous media. Recently, one can find researches on nanofluids with non-Newtonian type in Refs.25,26,27.

Neoteric TDDFT applications (DMol3 and CASTEP techniques) for researching the structure of polymer matrix, stability of copolymer phase, and nanocomposite compounds28,29,30 are reviewed. The use of this complete energy-based method for spectroscopic properties estimation and investigation has received little attention. This article discusses the geometrical study and the potential energy of HUMO and LUMO states using a limited programming language31,32. The objective is to demonstrate that the same atomistic modeling techniques may be consistently employed throughout the experimental inquiry to achieve high levels of precision33,34. In either standard-memorizing or ultrasoft formulations, ab initio pseudopotentials are used to represent electron–ion potential. Depending on the reduction of direct energy, the relevant intensity of charge, Kohn–Sham wave functions, and conscience-consistent method are derived. Specifically, applying of density mixing and conjugate techniques are applied. The shape of systems with a finite number of inhabitants could be represented by a strong DFT electron35,36. Copolymer and composite compounds with different k-points used for precise integration of Brillouin zone integration and the plane waves cut-off which supplies the base set size are the much-needed parameters that impact the convergence of the measurements37.

Many scientists examined the dynamics of fluid for the abovementioned results. Studies on WNF entropy production in PTSC are extremely unusual and nothing of the available papers explored the impacts of penetrable media, variant thermal conductance, and thermic radiation by stretch sheets using the monophasic model38 individually. In monophasic model, we consider that liquid, speed, and energy are identical. Advantages of the monophasic model are that, since we disregard the sliding mechanism, the scheme is shortened and be easy to compute numerically. However, a difficulty of using the model is that certain status of the outcomes is different from those obtained experimentally. For this model, the volume concentration of nanoparticles varies from 10 to 20%. Computational outcomes just approximate the influences of the nanofluids Cu-MeOH and Al2O3-MeOH. The present examination aims to close the difference by using a computational strategy based on the Keller-box process. This is based on the effect of the effective parameter on the liquid attributes and Williamson entropy within a boundary-layer.

All chemicals were of analytical grades and used as purchased. A set of sols of precursors copper (II) sulfate (CuSO4), sodium borohydride (NaBH4), and aluminum nitrate nonahydrate (Al(NO3)3⋅9H2O) were acquired from Dae-Jung Reagent see Fig. 1. Citric acid (CA) (C6H8O7), Triethanolamine (TEA) N(CH2CH2OH) and ethylene glycol (EG) were acquired from the Merck Company. The water used in the manufacture of catalysts and the production of reactant solutions was doubly distilled. All the reagents (H2SO4 or NaOH) employed in the experiment were of analytic class and attained from Nacalai Tesque (Kyoto). These compounds were utilized without additional purification as received. All tools and equipment were immersed in chromic acid (K2Cr2O7: H2O : concentrated H2SO4 = 1 : 2 : 18 by weight) for 5 min. The tools and equipment were then rinsed in distilled water for 2 min, followed by drying under a vacuum.

(a,b) Flow chart of experiment process for the prepared nanoparticle of [Cu]NPs 39 and [Al2O3]NPs40.

The effectiveness of molecular structure and frequency dimension for [Cu]NPs and [Al2O3]NPs in the gas phase were determined using data from DMol3 computations, which corresponded to TDDFT computations. TDDFT/DMol3 program was used to estimate the general gradient approximation (GGA) function correlation, Perdew–Burke–Ernzerh (PBE) exchange, the pseudo-conserving norm, and the DNP base set for free molecules41. In the structural matrix modeling calculations, the plane-wave cut-off energy value was 310 eV.

TDDFT/DMol3 frequency calculation findings at the gamma point (GP) were used to modify the structural and spectroscopic characteristics of [Cu]NPs and [Al2O3]NPs. For optimum geometric and vibration frequencies (IR) evaluations, the functional Becke's non-local interchange correlation with the functional B3LYP42 and WBX97XD/6-311G was performed. The GAUSSIAN 09 W software system monitors geometric properties, vibration modes, optimal structure visualization, and energies for nanocomposite materials generated43. An earlier work44 found that when using the B3LYP approach, TDDFT calculations rely on WBX97XD/6-311 G and generate a plethora of outstanding findings for structure spectrum correlations, including numerous crucial empirical discoveries. The Gaussian Potential Approximation System (GAP) specifies a range of descriptors, the overall power, and derivatives model, and the concurrent use of many separate uncertain modelings to assess [Cu]NPs and [Al2O3]NPs modeling of the Gaussian frameworks in the gaseous state45.

Molecular dynamics simulations are performed by using materials studio v.7.0 software packet copyright 2019, Accelrys Inc., After, MOH-Cu, Al-MOH, and MOH-Cu–Al-MOH nanoparticles built, models are constructed from 100% weight of three nanoparticles with the unit cell as cubic length (Å) 20.3 × 20.3 × 20.3. To avoid errors during simulation geometry optimization was calculated in each model using citing calculation.100 repeated units are involved.

The scanning electron micrographs of freshly fractured specimens were taken with Inspect S (FEI Company, Holland) equipped with an energy dispersive X-ray analyzer (EDAX) at the accelerating voltage of 200 V to 30 kV. The morphology surfaces for MOH-Cu, Al-MOH, and MOH-Cu–Al-MOH nanoparticles were imaged at 2 × 105 magnifications and scale par 100 nm.

This section tends to model the flow and thermal aspects engaged in PTSC using defined nanofluids. The movable horizontal plate with the non-regular expanding velocity46 is expressed as

In Eq. (1), \(b\) denotes the initial stretch rate. The temperature of the insulation sheet is \({\mathrm{\yen }}_{w}(x,t)={\mathrm{\yen }}_{\infty }+\frac{{b}^{*}x}{1-\xi t}\) and for simplicity, we assume that it is set at \(x=0\), here \({b}^{*}\) is a temperature changes rate, \({\mathrm{\yen }}_{w}\) and \({\mathrm{\yen }}_{\infty }\) respectively stand for the wall and environmental temperature. The nanofluid flow is 2D, steady, viscous, and incompressible in nature. It is assumed that the flatness is slippage and that the surface is exposed to a temperature variant. The inside geometric PTSC is illuminated in Fig. 2.

Illustration of the flowing model.

Williamson's fluid stress tensor is specified in the subsequent equation47

where,

wherein \({\tau }_{ij}\), \({\mu }_{o}\), \({\mu }_{\infty }\), \(\varphi >0\) and \({A}_{1}\) denote the additional stress tensor, the zero-shear rate, the infinite-shear rate, fixed-time, and 1st tensor of Rivlin-Erickson, correspondingly; and \(\widetilde{\gamma }\) can be specified as follows :

We assume that \({\mu }_{\infty }=0\) and \(\widetilde{\gamma }<1\). Thus Eq. (3) can be expressed as

or by applying for the binominal extension we obtain

The reduced equations from48 were used for the flow of viscous WNF, as well as the entropy equation appropriately modified by standard bounder layer calculations including thermal radiative and conductance effects which are illustrated as follows:

the appropriate boundary restricts are49:

where the flow velocity vector is \(\overleftarrow{v}=[{v}_{1}(x,y),{v}_{2}(x,y),0]\). Time is indicated by \(t\), \(\mathrm{\yen }\) symbols a nanofluid temperature. The penetrability of the extending flatness is specified as \({V}_{w}\). The slip length denotes by \({N}_{\mu }.\) The permeability denotes by \(k\). The extra factors like solid thermal conductance and heat transport factor are symbolized by \({k}_{0}\) and \({h}_{f}\), respectively.

The Thermo-physical properties of the Williamson nanofluid are given in Table 1.

Solid volume fraction (\(\phi )\) signifies the nanoparticle size concentration factor. \({\mu }_{f}\), \({\rho }_{f}\), \(({C}_{p}{)}_{f}\) and \({k}_{f}\) are dynamical viscosity, density, actual heat capacitance, and thermal conductance of the pure liquid correspondingly. The additional properties \({\rho }_{s}\), \(({C}_{p}{)}_{s}\) and \({k}_{s}\) are the nanoparticle density, actual heat capacitance, and thermal conductance, correspondingly. The temperature-dependent thermal conductivity is assumed as (for details see for example51).

The physical characteristics of the standard liquid methanol and diverse nanoparticle employed in the existing research are offered in Table 252,53,54.

In the case of Williamson's non-Newtonian nanofluids, the radiation propagates only a small distance due to the fluid's thickness. On account of this phenomenon, we use the Rosseland approximation in the Eq. (10) for radiation55 to obtain

\({\sigma }^{*}\) is Stefan Boltzman constant and \({k}^{*}\) is a mean absorbing factor.

The boundary layer Eqs. (8)–(10) have been transformed through a similarity process that renovates PDEs to ODEs. Using \(\psi\) flow function in the form56

and similarity variables as:

into Eqs. (8)–(10). We get

with

here in \({\phi {^{\prime}}}_{i}s\); \(1\le i\le 4\) in Eqs. (17), (18) are

It is remarked that Eq. (8) is immediately certified. In overhead formulas, \({^{\prime}}\) takes differentiation w.r.t \(\chi\). Williamson factor, unsteadiness factor, and porous material factor are specified as \(\lambda =\varphi x\sqrt{\frac{2{b}^{3}}{(1-\xi t{)}^{3}{\nu }_{f}}}\), \(A=\frac{\xi }{b}\) and \(K=\frac{{\nu }_{f}(1-\xi t)}{b{k }_{f}}\) respectively. \({P}_{r}\) = \(\frac{{\nu }_{f}}{{\alpha }_{f}}\) signifies the number of Prandtl. The diffusion parameter, mass-transport, and radiative flow parameters are specified as \({\alpha }_{f}=\frac{{k }_{f}}{(\rho {C}_{p}{)}_{f}}\), \(S=-{V}_{w}\sqrt{\frac{1-\xi t}{{\nu }_{f} b}}\) and \({N}_{r}=\frac{16}{3}\frac{{\sigma }^{*}{\mathrm{\yen }}_{\infty }^{3}}{{\kappa }^{*}{\nu }_{f}(\rho {C}_{p}{)}_{f}}\) respectively. \(\Lambda =\sqrt{\frac{b}{{\nu }_{f}(1-\xi t)}}{N}_{\mu }\) is the speed slippage and \({B}_{i}=\frac{{h}_{f}}{{k}_{0}}\sqrt{\frac{{\nu }_{f}(1-\xi t)}{b}}\) symbols the Biot amount. It is noted that some parameters relate to \(\xi\) and \(t\). Consequently to attain non-similar solutions for the computational outcomes for related local-similar parameters are solved for the considered system.

When employing the nondimensional conversions Eq. (16) on reduction drag force \(({C}_{f})\) and Nusselt amount \((N{u}_{x})\), the subsequent equations are obtained56

where \(R{e}_{x}=\frac{{U}_{w}x}{{\nu }_{f}}\) is the local-Reynolds amount.

Due to its result-oriented, KBM57 is used to find the solution to PTSC using modeled formulae. KBM is used to find the localised solution of the Eqs. (17), (18) equations, according to the requirements of Eq. (19).

The early stage needs to replace all the ODEs (17)–(19) into first-order ODEs, that is

The systemic domain should be discretized in calculating the approximated solution. Typically, discretization is accomplished by dividing the field into equal grid-size sections. A smaller grid achieves excellent accuracy in calculated values.

The symbol \(j\) as an index is used here to refer to the coordinate position considering the distance \(h\) along the horizontal axis. The solution is impossible to obtain without making a first estimate, so it is very useful to make a first estimate from \(\chi =0\) to \(\chi =\infty\) to specify the swiftness, energy, and entropy outlines in adding to the quickness and temperature variations. The resultant curves represent an estimated solution to the required and adequate constrain that meet the bounder constraints. It should be noted that by choosing diverse preliminary assumptions, the last findings will be identical except for the number of iterations and the time required to carry out the calculations.

Difference formulas are calculated using central differences, and mean averages are substituted by functions. Following that, 1st order-ODEs (22)-(26) are decreased to the following set of algebraic non-linear formulas.

The equations are transformed to linear form by using the Newton technique. \({\left(i+1\right)}^{th}\) iterations can be acquired as for the beyond equalities

The substitution of the above in Eqs. (28)–(32) and disregarding the quadratic terms and the larger of \({\varepsilon }_{j}^{i}\), we get the next system of linear equalities.

where

The bounder constraints develop into

To finish the purposes of the present study above, bounder constraints must be fulfilled for all iterations. So, in order to retain appropriate values in each iteration, we use the previous section bounder constraints in conjunction with our initial guess.

The linearity differential equalities (34)–(38) have a tri-diagonal block-scheme. We inscribe the scheme in a matrix vector as next,

For \(j=1;\)

In vector notation,

That is

For \(j=2;\)

In vector notation,

That is

For \(j=J-1;\)

In vector notation,

That is

For \(j=J;\)

In vector notation,

That is

In the last part, the block tridiagonal vector is developed from Eqs. (45)–(70) as next,

where

Herein \(R\) signifies the \(J\times J\) tridiagonal block vector with a respective rate of \(5\times 5\), whilst, \(\varepsilon\) and \(p\) symbol column vectors with order \(J\times 1\). LU factoring is applied to attain the solution of \(\varepsilon\). Matrix \(R\) must be a non-singular matrix so it can be solved further by factorization. Here \(R\varepsilon =p\), a tri-diagonal array \(R\) turns on matrix \(\varepsilon\) to produce additional matrix \(p\). In LU factoring tri-diagonal array \(R\) is more divided into lower and upper triangular arrays i.e., \(R=LU\) can be extra inscribed as \(LU\varepsilon =p\), hence by putting \(U\varepsilon =y\) produces \(Ly=p\) that leads the solving of \(y\) that is linked still \(U\varepsilon =y\) to resolve for \(\varepsilon\). Because we're dealing with triangular matrices, substitution is the way to go.

The validity of the numerical procedure was assessed by comparing the outcomes of the heat transfer rate from the present method against the existing consequences obtained in the research58,59,60,61. Table 3 summarises the comparison of concurrence current examination through the previous works.

Ishak et al.58 used a finite-differences to investigate the resolution of the system under consideration. Ref.60 provided an entropy evaluation using the homotopic analysis method in the case of an unsteady MHD nanofluid. Das et al.61 have resolved the problem with unsteady governing equations using the RK Fehlberg technique. This KBM provides very reliable findings linked to earlier methods.

In order to optimize the energy losses across the system, the Entropy generation equations were framed62,63 which specify the effective entropy production in the nanofluid as:

The nondimensional structure of entropy equality is developed as64,65,66,

By aiding Eq. (16), the nondimensional equation of entropy is:

Here \({R}_{e}=\frac{{U}_{w}{b}^{2}}{{\nu }_{f}x}\) is the Reynolds amount, \({B}_{r}=\frac{{\mu }_{f}{U}_{w}^{2}}{{k}_{f}\left({\mathrm{\yen }}_{w}\,-\,{\mathrm{\yen }}_{\infty }\right)}\) signifies the Brinkman amount and \(\Omega =\frac{{\mathrm{\yen }}_{w}\,-\,{\mathrm{\yen }}_{\infty }}{{\mathrm{\yen }}_{\infty }}\) is the nondimensional temperatures change.

The impact of NaBH4 concentration on the copper nanoparticles [Cu]NPs were examined using a stable concentricity (1%, mass fraction) of gelatin as dispersion and an acid solution pH ≅ 12. The findings are demonstrated in Fig. 3a. The average amount of the [Cu]NPs diminishes as the NaBH4 concentricity boosts. [Cu]NPs with an average size of 37 nm are formed at a NaBH4 concentricity of 0.4 mol/L. [Cu(OH)2]NPs are eliminated at greater NaBH4 concentrations, whereas Cu2O is eliminated only when the NaBH4 concentration exceeds many times the stoichiometric value. Figure 3b illustrates a scanning electron microscope (SEM) micrograph of gamma alumina samples calcined at 400–1200 °C. As seen in this illustration, nanoparticles have a sharp spherical form and a smooth surface. Figure 3c demonstrates SEM descriptions for the MOH-Cu–Al-MOH nanoparticles at 2 × 105 magnifications. A flat and defect-free surface can be seen, which is critical throughout the spin coating process to create a smooth and defect-free top layer. SEM studies indicate the general size distribution and morphology of pristine [Cu-MOH]NPs, [Al-MOH]NPs, and [MOH-Cu–Al-MOH]NPs films, as well as the occurrence of particle agglomeration67.

(a) Cu-MOH nanoparticles, (b) Al-MOH nanoparticles, and (c) MOH-Cu–Al-MOH nanoparticles.

In Fig. 4, the most stable structures of [CuMOH], [AlMOH], and [CuMOH—[AlMOH] calculated in the ground gaseous state using M062X/6-31 + G(d,p) exhibited the highest occupied and lowest vacant molecular orbitals (HOMO and LUMO). The difference in energy between FMOs determines the molecule's equilibrium, which is important in measuring electrical conductivity and understanding electricity transmission. The occurrence of \({E}_{H}\) and \({E}_{L}\) completely negative values indicate that the separated compounds are stable68. The calculated electrophilic sites of aromatic compounds are based on the observed FMOs. When M-L bonds grew and bond length reduced, the Gutmannat variance technique was used to increase \({E}_{H}\) at the M-L sites69. \({E}_{g}^{Opt}\) was used to display the energy gap, chemical reactivity, and kinetic stabilization of the molecule under consideration. Softness and hardness are the most essential characteristics influencing stability and reactivity70,71. The single-electron energy fields of border molecular orbital HOMO (\({E}_{H}\)) and LUMO (\({E}_{L}\)) were shown in Table 4, as well as the operational equality (\({E}_{H}+{E}_{L}/2\)). In the same table, you can observe the energy bandgap, which depicts the relationship of charge transport within the molecule. The coordination position is defined by the highest-valued molecular orbital factors. As shown in Table 4, these are the hydrogens of the MOH–Cu, MOH–αAl, and MOH–Cu–αAl–HOM. The HOMO level is frequently found on the –Cu–αAl– atoms, which are prime targets for nucleophilic attack. The energy gap in Fig. 5 is 1.08 eV, which is unusually significant for [CuMOH], [αAlMOH], and [CuMOH–[αAlMOH]. This demonstrates that this chemical has high excitation energies and, as a result, good stability. Lower \({E}_{g}^{Opt}\) for [[CuMOH], [αAlMOH], and [CuMOH–[αAlMOH] gaseous states can be attributed to higher polarization and smoothness. Soft molecules are referred to as reactive molecules rather than hard molecules since they may provide electrons to an acceptor. The measured chemicals' index electrophilicity (\(\omega\)) is the most exciting description. The gadget forecasts energy stabilization as it absorbs exterior electrical charges72,73.

DFT calculation applied DMOl3 technique of HOMO and LUMO calculations of [CuMOH], [αAlMOH], and [CuMOH–[αAlMOH] as an isolated molecule.

Stable structures for dimers of [CuMOH], [αAlMOH], and [CuMOH–[αAlMOH] as an isolated molecule, calculated with B3LYP/6-31 + G(d,p).

Many substituents for the Hamiltonian geometries were explored utilizing quantum-chemical calculations, and the methodological basis with the lowest energy was chosen, where the global minimum was proven using the harmonics vibrational frequencies. To substitute for the basis set overlap inaccuracies in the basis set superposition mistake, the suggested specification correcting approach was used (BSSE). The binding energies of isolated molecules of [CuMOH], [αAlMOH], and [CuMOH–[αAlMOH] are 1131.26 kcal/mol, 2161.30 kcal/mol, and 3445.63 kcal/mol, respectively74,75. Dimers were assessed at the same step of the theorem using the following equality: \(\Delta {E}_{b}={E}_{dimer}-2{E}_{monomer}\). Thus, the binding energies (\(\Delta {E}_{b}\)) for isolated molecules of [CuMOH], [αAlMOH], and [CuMOH–[αAlMOH] are 63.02 kcal/mol, 62.78 kcal/mol, and 132.27 kcal/mol, correspondingly. TDDFT/DMOl3 technique was applied to the investigated compounds and their dimers to provide insight into the nature of intermolecular interactions76. Figure 3 depicts the inter-molecular interactions in the four particles studied, including hydrogen bonding in glycine MOH….Cu, MOH….αAl and hydrogen in the hybridization molecule MOHCu–αAlHOM. The hydrogen bond lengths are 3.217 Å, 3.838 Å, and 2.571 Å for MOH–Cu, Al=O–HOM, and Cu–Cu, respectively. The centroid lengths of the dimer, on the other hand, are 3.02 Å, 3.27 Å, and 2.49 Å. Because the two dimers' intermolecular spacing is less than 4.025 Å, the rings of both molecules are prohibited from rotating around the single bonds.

While the centroid length of the dimer exceeds 3.50 Ả, the molecule rings revolve around the centroid point77. The dihedral angles Cu–Cu–HOM, Al–(= O)–HOM and Al–Cu–HOM between the isolated molecular in dimers form [CuMOH], [αAlMOH], and [CuMOH–[αAlMOH] isolated molecules are 54.149°, 153.355°, and 67.094°, respectively. It has been determined that when dimers isolated molecules are joined (as polymerization case) by a hydrogen bond with \(\sigma\) bonding and \(\pi\) bonding in [CuMOH], [αAlMOH], and [CuMOH–[αAlMOH] isolated molecules, the dihedral angle changes from 111.50°, 99.935° and 124.128° depending on the kind of atom. It has been determined that when a dimer isolated molecule is joined together in a vertical orientation. Most stable dimer compositions were selected after testing several binding modalities.

Our examination is constructed by the numerical outcomes provided by the regime described in the previous part. This part describes the influences of different potential factors, i.e. \(\lambda\), \(A\), \(K\), \(\phi\),\(\lambda\), \(\epsilon\), \({N}_{r}\), \({B}_{i}\), \(S\), \({R}_{e}\) and \({B}_{r}\). Physical behavior of various parameters, like the velocity of flowing, temperature, and entropy have been depicted in Figs. 6, 7, 8, 9, 10, 11, 12, 13, depending on the above parameters. The obtained results concern the non-Newtonian Cu-MeOH and Al2O3-MeOH WNF. Table 5 gives the physical quantities for the frictional force coefficient and temperature change. The amounts for the potential factors have been fixed as follows \(\lambda =0.1\), \(A=0.2\), \(K=0.1\), \(\phi =0.2\), \(\Lambda =0.3\), \({P}_{r}=7.38\), \(\epsilon =0.2\), \({N}_{r}=0.3\), \({B}_{i}=0.2\), \(S=0.1\), \({R}_{e}=5\) and \({B}_{r}=5\).

(a) Velocity, (b) temperature, and (c) entropy variations on various \(\lambda\).

(a) Velocity, (b) temperature, and (c) entropy variations on various \(\phi\).

(a) Temperature and (b) entropy variations on various \({N}_{r}\).

(a) Temperature and (b) entropy variations on various \(\epsilon\).

(a) Temperature and (b) entropy variations on various \({B}_{i}\).

(a) Velocity, (b) temperature and (c) entropy variations on various \(S>0\).

Entropy variations on various (a) \({R}_{e}\) and (b) \({B}_{r}\) amounts.

(a) Skin friction \({C}_{f}\) against \(\lambda\) and (b) Nusselt number \(N{u}_{x}\) against \({P}_{r}\).

Diagrams of Fig. 6a,b highlight respectively the effects of \(\lambda\) parameter on flow and temperature profile. Calculations were made for \(\lambda =\mathrm{0.1,0.2,0.3}.\) For non-Newtonianism methanol-based WNF. The reduction of the velocity profile can be found per \(\lambda\) increase, foremost to a reduction in impetus boundary-layer thickener. Resistance to which the fluid is subjected decreases its velocity. Strengthening of the thermal boundary layer can be noticed as a result of an increase in the pliability-stress factor. Comparing the impetus boundary-layer of the nanofluid Cu-MeOH and Al2O3-MeOH in Fig. 6a indicates that the former is more pronounced than the latter. In this case, Nusselt's number for Cu-MeOH and Al2O3-MeOH decreases. The entropy of the system becomes higher (see Fig. 6c) when the amounts of \(\lambda\) upsurge. With \(\lambda\) amounts in Table 5 heightened, it is remarked that the comparative proportion of heat transmit rate grows. Additionally, it has been remarked that the least comparative proportion of \(\lambda\) is indicated on point 1.3 and highest on point 6.6.

Figure 7A,B display the participation of \(\phi\) nanoparticle concentration to fluid motion as well as temperature diffusion. The velocity decreases with growing the \(\phi\) parameter, which reduces the boundary layer thickness of the liquid movement. As the concentration of nanoparticles improves, so does the density of the fluid, and consequently, the velocity bounder layer becomes thinner. This is because the fractional size of nanomolecules induces an increase in fluid temperature. As a result of the increased thermal conductance, a trend for a lowering velocity boundary layer can be noticed. However, when the quantity of nanoparticles grows, the thermal conductivity of nanofluids increases, and this has an effect on nanofluid temperatures. The swiftness and thermal changes at the border related to the factor \(\phi\) are given in Table 5. Figure 7c indicates that the entropy of the system grows with a higher parameter \(\phi\). Subsequently to the examination of values referred at Table 5 for parameter \(\phi\), the comparative proportion of heat transfer rate is also increased. Additionally, it has been pointed out that the lowest comparative proportion of \(\phi\) is indicated at point 0.8 and the highest at point 1.3.

Figure 8A depicts an illustration of the effect of the radiative parameter on the temperature pattern of the WNF. This pattern indicates an increment in the temperature with rising amounts of \({N}_{r}={0.1,0.2,0.3}\). Also, this increase in the heat transfer rate shown in Table 5 leads to an enhancement of the achievement and efficiency of the cylindrical-parabolic solar collector. The temperature boundary-layer becomes thicker as the temperature grows. This situation results in a higher heat fluxing will be produced as a result. For \(\epsilon >\) 0 per example, we have found \({\kappa }_{nf}^{*}>{\kappa }_{nf}\), causing an incrementation in the temperature boundary-layer as shown in Fig. 9a. Figures 8b and 9b depict the combined effect of \({N}_{r}\) and \(\epsilon\) on entropy profiles related to methanol-based nanofluids. The velocity profile remains unchanged, however, the nanofluid entropy progresses with variations of \({N}_{r}\) and \(\epsilon\). Furthermore, Table 5 reveals that at the plate, the heat interchange ratio for \(\epsilon\) becomes lower in the case of Cu-methanol and Al2O3-methanol whereas the velocity gradient stays constant.

Here we discuss the effects of the Biot number \({B}_{i}\) as well as the area factor \(S\). Results have been visualized in Fig. 10a,b. Looking at Fig. 10a, it appears that the temperature of nanofluids exhibits an ascending curve as a function of \({B}_{i}\). The temperature of the nanofluids rises due to the increased thermal energy contained inside them. Furthermore, when \({B}_{i}\) increases, the temperature boundary-layer thickener grows substantially thicker. However, there is a tiny variance in speed as a function of Biot quantity. Figure 10b asserts that the entropy production reaches higher values when the Biot number improves. This increasing behaviour of heat transmission rate in Table 5 will drive to improve the accomplishment and efficacy of parabolic trough solar collector. Moreover, it has been pointed out that the lowest comparative ratio of \({B}_{i}\) is showing on point \(1.0\) and highest on point \(1.5\).

Also, in this section, some discussion of the effects of the surface parameter \(S\) has been included (see Fig. 11a–c). We see a significant decrease under \((S>0)\) in both thermal and hydrodynamic boundary layers. During the aspiration process, a great amount of fluid flows out of porous media, which explains the reduction in thickness of both thermal and hydrodynamic boundary-layers. That is the physical explanation for why the speed and heat of the model are constrained to be lower. In contrast, the injection behavior will be opposite in the case of \((S<0)\), causing an improvement of the temperature boundary-layer by the heated fluid passing through the wall toward the fluid located within the boundary layer. As shown in Table 5, speed and temperature ramps will increase as \(S\) value increases. The higher the Nusselt number causes the greater accomplishment and efficacy of the solar collector using PTSC. Because of the large proportion of fluid transferred, entropy effects inside the system will be amplified due to higher suction. Similarly, it has been noted that the lowest relative proportion of \(S>0\) is shown on point 1.3 and the highest on point 3.0.

Concluding, we also give a detailed presentation of \({R}_{e}\) and \({B}_{r}\) a contribution to entropy production. Based on these results, it appears that when \({R}_{e}\) is higher, a greater effect of entropy occurs. Briefly, at higher values of \({R}_{e}\), inertial forces prevail over viscous effects. As a result, the entropy creation of a thermal structure becomes greater, as indicated in Fig. 12a. Figure 12b explains the impact of \({B}_{r}\) on entropy, for which it can be concluded that an increase of \({B}_{r}\) resulted to generate higher entropy. This is because when \({B}_{r}\) grows, more heat is dissipated than is transferred to the surface, hence boosting entropy.

Influence of medium porosity and surface radiation on the drag force factor, Nusselt amount, and the temperatures outline was derived using the two parameters \(K\) and \({N}_{r}\) respectively. In Fig. 13a, results were given for \(K=0.6, 0.8, 1.2\) and for \(\lambda\) = \(\mathrm{0.0,0.2,0.3}\). It can be deduced that the increase in \(K\) plays a role in an increase in the frictional coefficient. For Fig. 13b, calculations were performed with \({N}_{r}=0.2, 0.4, 0.9\) and \({P}_{r}\) = \(1.0, 6.2, 7.38\). Based on this figure, and by a high heat generating rate which leads to a high heat transference rate, it has been observed that when increasing \({N}_{r}\), one notices an improvement in the heat transfer rate (\(N{u}_{x}\) upsurges).

For a nanoparticle fixed size of Cu and Al2O3. It is remarked that Cu-MeOH nanoliquid is larger with heat transport when compared to Al2O3-MeOH nanofluid. Cu improves thermal conductivity by increasing fluid thermal conductance because it is a superior medium for heat transmission in a nanofluid than Al2O3. For those systems where heat transfer is most important, this behavior is recommended. The relative \(N{u}_{x}\) calculated for different physical parameters shows this fact. The consequences are demonstrated in Table 5 for the readers. The rate of transference is enhanced by the growing amounts of unsteadiness variable, Biot quantity radiative fluxing, and mass transporting factor.

Computational investigations of boundary-layer flowing for Cu and Al2O3 methyl alcohol-based nanoliquids were performed through a porous expanding plate in PTSC utilizing Williamson model which is a simple prototype to simulate the pseudoplastic descriptions of non-Newtonian nanofluids. The investigation was made into the existence of a penetrable medium, variant thermally conductance, and thermal radiative flow consequences with the aid of KBM. The insights are summarized in the following points:

Velocity is diminished with enhancing influences of pseudoplastic Williamson parameter \(\lambda\) and size of nanoparticle \(\phi\).

Temperature is improved with the Williamson factor, porousness parameter, conductance variable, Biot quantity, and radiative fluxing whereas it is reduced with the unsteadiness variable.

The thermal efficiency of Cu-MeOH than Al2O3-MeOH is enhanced between 0.8 and 6.6%.

Entropy is raised with the Williamson factor, unsteadiness variable, porousness parameter, size of nano molecules, conductance variable, Biot quantity, radiative fluxing, mass transition, Brinkman and Reynolds quantities, and is reduced with the slippage rapidity which improves the efficiency of PTSC as well.

The results of the analysis can be a reference for future research in which the thermal performance of PTSC can be calculated by various forms of non-Newtonian nanoliquids (i.e. Casson, 2nd-grade, Carreau, Maxwell, micropolar nanoliquids, etc.). Furthermore, equations can be universal to incorporate influences of viscidness, penetrability based on temperature, and the multi-dimensional slip magneto-flux. The KBM could be applied to a variety of physical and technical challenges in the future78,79,80,81,82,83,84.

All data generated or analyzed during this study are included in this published article.

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The author (Z. Raizah) extend her appreciation to the Deanship of Scientific Research at King Khalid University, Abha, Saudi Arabia, for funding this work through the Research Group Project under Grant Number (RGP.2/54/43).

Department of Mathematics, Capital University of Science and Technology (CUST), Islamabad, 44000, Pakistan

Wasim Jamshed & Tanveer Sajid

Department of Mathematics, Faculty of Science, New Valley University, Al-Kharga, 72511, Al-Wadi Al-Gadid, Egypt

Mohamed R. Eid

Department of Mathematics, Faculty of Science, Northern Border University, Arar, 1321, Saudi Arabia

Mohamed R. Eid

Department of Chemistry, Faculty of Science, New Valley University, Al-Kharga, 72511, Al-Wadi Al-Gadid, Egypt

Ahmed F. Al-Hossainy

Department of Mathematics, College of Science, King Khalid University, Abha, Saudi Arabia

Zehba Raizah

Electrical Engineering, Faculty of Engineering and Technology, Future University in Egypt, New Cairo, 11835, Egypt

El Sayed M. Tag El Din

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Conceptualization: W.J. Formal analysis: T.S. Investigation: W.J. Methodology: M.R.E. Software: A.F.A. Re-graphical representation and adding analysis of data: Z.R. Writing—original draft: W.J., E.S.M.T.E.D. Writing—review editing: Z.R. Re-modelling design: Z.R. Re-validation: Z.R. Furthermore, all the authors equally contributed to the writing and proofreading of the paper. All authors reviewed the manuscript.

Correspondence to Wasim Jamshed.

The authors declare no competing interests.

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Jamshed, W., Eid, M.R., Al-Hossainy, A.F. et al. Experimental and TDDFT materials simulation of thermal characteristics and entropy optimized of Williamson Cu-methanol and Al2O3-methanol nanofluid flowing through solar collector. Sci Rep 12, 18130 (2022). https://doi.org/10.1038/s41598-022-23025-y

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Received: 21 August 2022

Accepted: 23 October 2022

Published: 28 October 2022

DOI: https://doi.org/10.1038/s41598-022-23025-y

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Experimental and TDDFT materials simulation of thermal characteristics and entropy optimized of Williamson Cu