Specific Heat Capacity Values Research Articles

Material characterization of Ti6Al4V alloy additively manufactured using selective laser melting technique

Selective laser melting (SLM) of titanium (Ti) alloys has been a focus of research in aerospace industries recently, due to ease of production, producing complex geometries and shorter production time as compared to conventional machining. Although some basic research on mechanical properties at room temperature is found in literature, the need for high-temperature applications, correlated with material characterization is inevitable. This work provides a benchmark for high-temperature mechanical and thermal properties of SLM manufactured Ti6Al4V alloy, formulated as a result of extensive experimentation in the form various mechanical and thermal tests. The Ultimate Tensile Strength (UTS) and Yield Strength (YS) of test specimens at 600 °C reduced to approximately 64% of those at room temperature (RT), whereas an increase in the percentage elongation from 9.6% to 15% at 600 °C, which is the usual trend in materials at elevated temperatures. Fracture toughness of 89.44 MPa m1/2 was calculated from 3-point bend test. Hardness value of 37 HRC was measured on the Rockwell-C scale. Thermal conductivity and coefficient of thermal expansion increased from 2.11 W/m. K at RT to 3.73 W/m. K at 300 °C and 8 μm\\m-⁰C at RT to 10 μm\\m-⁰C at 600 °C respectively. Specific heat capacity values increased from 760 J/kg ⁰C to 925 J/kg ⁰C up to 200 °C, but decreased at higher temperatures from 200 °C to 600 °C. To the author's knowledge, for the first time comprehensive mechanical testing characterized the behavior of the developed material for its application in structures subjected to elevated temperatures.

Novel nano-Y2O3/myristic acid nanocomposite PCM for cooling performances of electronic device with various fin designs

Effective thermal management is critical for enhancing the longevity and operational efficiency of electronic devices. This research introduces a novel cooling approach by incorporating Yttrium Oxide (Y2O3) nanoparticles into Phase Change Materials (PCMs) to improve thermal management in electronic devices. This study focuses on developing nanocomposite PCMs with Y2O3 nanoparticles embedded in a myristic acid (MA) matrix through melting and physical mixing. Nanoparticles were added to MA at various mass fractions: 0.5 %, 1 %, 1.5 %, and 2 %. Structural and morphological analyses were conducted using X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FT-IR), and field emission scanning electron microscopy combined with energy dispersive X-ray spectroscopy (FE-SEM-EDX). Thermophysical properties were characterized using differential scanning calorimetry (DSC) and thermal conductivity measurements with the KD2-Pro device. The inclusion of Y2O3 nanoparticles significantly enhanced the thermal conductivity of the PCM, reaching up to 0.229 W/m·K in the solid phase and 0.177 W/m·K in the liquid phase, representing improvements of 43.125 % and 18 %, respectively, over the base PCM. The highest average specific heat capacity (Cp) values in the solid and liquid phases were 1.98 J/g·°C and 2.69 J/g·°C, respectively, for the 2 % nanoparticle-additive sample. DSC analysis indicated slight shifts in phase transition temperatures and a noticeable reduction in latent heat values, from 215 J/g to 202 J/g for solidification and from 209 J/g to 201 J/g for melting. Computational analysis using ANSYS-FLUENT software validated the enhanced thermal dissipation properties of the nanocomposite PCM. Additionally, an examination of fin configurations within the PCM containers revealed that rectangular fins provided superior cooling efficacy compared to trapezoidal ones. This study demonstrates that the development of nano- Y2O3 enhanced MA nanocomposite PCMs presents a promising avenue for applications in electronic device thermal management and thermal energy storage.

Heat conduction simulation of chondrocyte-embedded agarose gels suggests negligible impact of viscoelastic dissipation on temperature change

Agarose is commonly used for 3D cell culture and to mimic the stiffness of the pericellular matrix of articular chondrocytes. Although it is known that both temperature and mechanical stimulation affect the metabolism of chondrocytes, little is known about the thermal properties of agarose hydrogels. Thermal properties of agarose are needed to analyze potential heat production by chondrocytes induced by various experimental stimuli (carbon source, cyclical compression, etc). Utilizing ASTM C177, a custom-built thermal conductivity measuring device was constructed and used to calculate the thermal conductivity of 4.5 % low gelling temperature agarose hydrogels. Additionally, Differential Scanning Calorimetry was used to calculate the specific heat capacity of the agarose hydrogels. Testing of chondrocyte-embedded agarose hydrogels commonly occurs in Phosphate-Buffered Saline (PBS), and thermal analysis requires the free convection coefficient of PBS. This was calculated using a 2D heat conduction simulation within MATLAB in tandem with experimental data collected for known boundary and initial conditions. The specific heat capacity and thermal conductivity of 4.5 % agarose hydrogels was calculated to be 2.85 J/g°C and 0.121 W/mK, respectively. The free convection coefficient of PBS was calculated to be 1000.1 W/m2K. The values of specific heat capacity and thermal conductivity for agarose are similar to the reported values for articular cartilage, which are 3.20 J/g°C and 0.21 W/mK (Moghadam, et al. 2014). These data show that cyclical loading of hydrogel samples with these thermal properties will result in negligible temperature increases. This suggests that in addition to 4.5 % agarose hydrogels mimicking the physiological stiffness of the cartilage PCM, they can also mimic the thermal properties of articular cartilage for in vitro studies.

Thermal Behavior of Composite Material Based on Phase Change Material/Plaster as Thermal Energy Storage in Multilayer Wall: Experimental Study.

This study aims to explore the effects of augmenting the mass proportion of a composite comprising paraffin and beeswax (PBPCM) within plaster, which influences the thermal insulation of a dual wall. This work is primarily based on the thermal properties of the composite material PBPCM/plaster with varying percentages of PBPCM. Various essential parameters, such as density, thermal conductivity, specific heat capacity, thermal diffusivity, and latent heat, were assessed and juxtaposed with those of conventional plaster for the PBPCM/plaster composite material. The evaluation of this composite material was executed through an experimental device on a laboratory scale. The obtained results show that the increase in the mass fraction of PBPCM in the plaster decreased the thermal conductivity of plaster more than 3 times, whereas this increase of the PBPCM fraction in plaster enhances heat retention, specifically in specific heat capacity under constant conditions. Nevertheless, in a dynamic state, thermal effusivity has the lowest value for 50% PBPCM. The recommendation is to utilize 50% PBPCM, as it yields an optimal thermal effusivity, and significant values of specific heat capacity and latent heat have been noted for this percentage of PBPCM, measuring 1263.77 kJ/kg K and 18.9 kJ, respectively. Additionally, an increase in the PBPCM percentage narrows the temperature range suitable for effective thermal energy storage.

Surface Heating Calculation of Composite Material Under the Influence of an Electron Beam on the Surface

Introduction. Modern plasma magnetic confinement systems use tungsten as a material in contact with plasma. Under the influence of high-density plasma irradiation, tungsten undergoes cracking, intense erosion, and macro-particle emission. High-temperature ceramics are considered a promising material for protective coating of plasma components, as they are resistant to thermal loads. One possible solution could be a boron carbide coating, which has a high melting temperature.Materials and Methods. The impact of an electron beam on samples of rolled tungsten and boron carbide and tungsten composite was studied in experiments on the BETA setup. The heat from the beam propagates into the samples, with the maximum temperature reached at the center and decreasing towards the edges. The modeling area represents a cross-section of the samples, optimal for a task with a cylindrical coordinate system. The numerical implementation is based on the correction scheme and the marching method.Results. A new model of heating the boron carbide and tungsten composite sample under the influence of surface heating by an electron beam is presented. The model is based on solving the heat conduction equation in an axially symmetric setup with constant values of specific heat capacity, density, and thermal conductivity of metals.Discussion and Conclusions. An analysis of the model of heating the composite material under the influence of surface heating by an electron beam at constant values of density, thermal conductivity, and specific heat capacity has been conducted. The modeling results are in demand for analyzing experimental results and planning experiments at the Beam of Electrons for Materials Test Applications (BETA) facility, created at the Budker Institute of Nuclear Physics SB RAS.

Thermal Properties Characteristic of Aluminium-Alumina Composite for Solar Water Heating System Application

Thermal Energy Storage (TES) is an energy storage mechanism or material with modern technology at low costs, such as metal, concrete, composites, and others. Aluminum (Al)–Alumina (Al2O3) Composite is a solid material with high strength and hardness characteristics that can work in low-temperature applications. This study aims to analyze the features of the thermal properties of composite materials in the form of thermal conductivity and specific heat capacity. Composite specimens were prepared using powder metallurgy techniques. The weight fraction of alumina in the composite is 35%, 50%, and 65%. There are three (3) composite models, namely C1(35Al-65Al2O3), C2 (50Al-50Al2O3), and C3(65Al-35Al2O3). Models were made using the cold compaction method with a compressive load of around 20-25 MPa, and the specimens were fired in a furnace at a temperature of 550 °C with a holding time of 30 minutes. Scanning Electron Microscopy analyzed the microstructure of the composites. Composite thermal conductivity test using a thermal conductivity apparatus, and composite heat capacity test using a Differential Scanning Calorimetry (DSC). The results showed that C1(35Al-65Al2O3) composite had higher density and specific heat capacity than C2 and C3 composites. The theoretical density and specific heat capacity values of the C1 composite are 3.39 g/cm3 1.36 J/g.°C. However, the value of the thermal conductivity of C1(35Al-65Al2O3) material is lower than the other composites with a value of 0.37 W/m.°C. The greater the percentage by weight of alumina in the aluminum-alumina composite, the more theoretical density and specific heat capacity will also increase. Still, the thermal conductivity of the composite will decrease. Composite C1 35Al-65Al2O3 can potentially be a heat energy storage material used in solar water heating systems because of its high density and heat capacity.

Estimation on magnetic entropy change and specific heat capacity through phoenomological model for Heusler melt spun ribbon of Ni47Mn40−x Si x In3 (x = 1, 2 and 3)

Abstract In this, we report the temperature-dependent magnetization [M(T)] in two distinct magnetic fields of 0.5 T and 5 T for Ni47Mn40−x Si x In3 (x = 1, 2, and 3) alloys. Using a phenomenological model and Maxwell’s thermodynamic relation, the values of the magnetic entropy change and specific heat capacity are calculated, and their values are also compared. The maximum magnetic entropy change and specific heat capacity peak values for different magnetic fields are both steadily reduced for the samples with x = 1 to 3 samples, which is followed by an increase in relative cooling power value. In comparison to 0.5 T magnetic field, the samples investigate the highest values of magnetic entropy change (3.32, 2.81, 2.01 J kg−1 K−1) and specific heat capacity (32.37, 14, 4.32 J kg−1 K−1) with a magnetic field of 5 T. According to this finding, the sample is more responsible for the magnetic field than chemical pressure.

Hydrogen bond liquid cystals formed between pentyloxy benzoic acid and alkyl benzoic acids: chemical, optical, and thermal investigations

Chemical, optical, and thermal characterization are carried out for seven hydrogen bond thermotropic liquid crystalline complexes formed between pentyloxy benzoic acid (5BAO) and p-n-alkyl benzoic acids (nBA, where n refers alkyl carbon chain length which varies from ethyl to octyl. FTIR, 1H, and 13C Nuclear Magnetic Resonance (NMR) establishes the chemical investigations. Nematic and smectic F are the mesophases observed. Polarizing Optical Microscopic (POM) studies ensures the mesophases identified. Thermal investigation using Differential Scanning Calorimeter (DSC), provides the phase transition temperatures, enthalpy values, thermal stability factor, specific heat capacity values, and thermal equilibrium of the mesogenic complexes.

Inspecting the role of vapour loss and other model strategies in the mod-elling of a bentonite thermo-hydraulic cell

Inspecting the role of vapour loss and other model strategies in the mod-elling of a bentonite thermo-hydraulic cell

Transverse thermal properties of commingled hemp and flax thermoplastic tows for biocomposite processing applications

There is growing industrial and academic interest in manufacturing of biocomposite parts comprised of natural fibers in a thermoplastic matrix that begin as a commingled, unconsolidated preform. Unfortunately, little thermal property data exists in the literature for simulation/analysis of processes used to make parts (e.g., pultrusion, Automated Fiber Placement (AFP), and compression molding). In this paper, the authors explain how specific heat capacity and thermal conductivity values of both constituent materials and the biocomposite preform are measured in a direction transverse to the fiber length, and how the effect of entrained air is included. Thermal property values for hemp and flax fibers along with polypropylene and polyethylene filaments, measured both individually and combined into apparent values for the preforms, are compared with experimental values. Finally, determination of thermal properties for use in pultrusion simulation is explained as a case study.

Preliminary Design and Numerical Investigation of a Centrifugal Compressor for Supercritical Carbon Dioxide Operating in the Vicinity of Its Critical Thermodynamic State

Waste heat recovery is one of the main practices used to reduce the carbon footprint of the industrial sector regarding environmental concern. The supercritical carbon dioxide (s-CO2) cycle is one of the most attractive heat-to-power technologies; due to the abrupt variation in CO2 properties in the vicinity of its critical point, small compression work is required and finally a high cycle efficiency is achieved. In the literature, among the various proposed layouts, the recompression s-CO2 Brayton cycle is considered to be the most efficient one. The most critical component of such a cycle is definitely the main compressor, as the related usual design procedures have been developed in the past for ideal gas as a working fluid. This study presents a methodology for the preliminary design of a centrifugal compressor with a vaned diffuser, suitable for fulfilling the desired operating requirements of a particular supercritical CO2 recompression Brayton cycle. Furthermore, it demonstrates the numerical investigation of the three-dimensional (3D) flow phenomena occurring in it, focusing on the investigation of possible condensation. To this end, a one-dimensional flow model was developed to provide information regarding the geometry of the compressor and predict its prospective performance. Commercial computational fluid dynamics (CFD) software was then employed to examine the three-dimensional flow. The effect of accuracy in the evaluation of real gas properties approaching the critical point was examined, showing that a look-up table with more points around the critical point can reduce the numerical relative error by up to 0.3% for the value of specific heat capacity. In addition, the possibility of condensation occurrence was investigated at the impeller’s inlet, where the flow is accelerated. The supersaturation pressure ratio was defined and implemented in order to identify regions where static pressure is lower than saturation pressure, possibly leading to local two-phase flow.

THERMAL BEHAVIOR OF FLUIDS IN ELECTROMAGNETIC INDUCTION

In this study, the thermal behavior of different fluids in electromagnetic induction heating was investigated. Induction coil, heat exchanger and control circuit designs were made for the research. An experimental setup was created by using a temperature gauge, tachometer, DC motor and circulation pump. The thermal behavior of 650 ml of boron oil, pure water, olive oil, sunflower oil, motor oil and boron – pure water composite fluids after their circulation at 700 rpm and 92 minutes from the experimental setup was investigated. The heat exchanger surface temperature, circulation pipe temperature, beaker temperature and ambient temperature were recorded. The heat exchanger surface temperature, circulation pipe temperature, beaker temperature and ambient temperature were recorded. The specific heat capacity values of the same fluids were also calculated. At the end of the research, it was observed that the temperature of 92 minutes under the same electromagnetic induction and ambient conditions showed values between 79 °C and 95 °C. It has been determined that the most efficient fluid is the engine oil, which has a heating value of 37 °C at the 2nd minute, 85 °C at the 42nd minute and 95 °C at the 92nd minute. It was observed that boron oil, olive oil, sunflower oil, boron – pure water composite mixture and pure water followed, respectively. It has been observed that the specific heat capacity values are inversely proportional to the temperature increase of the fluids.

Consistency of Water Vapour Pressure and Specific Heat Capacity Values for Modelling Clay-Based Engineered Barriers

The aim of this study is to assess the consistency in the modelling of thermo-hydraulic problems in clay-based engineered barriers. This study focuses on two aspects: the modelling of vapour pressure as a function of temperature, and the specific heat capacities of liquid water and water vapour in relation to the enthalpy of vaporisation and the internal energy of liquid water and water vapour. Regarding the first aspect, several formulations of the saturated vapour pressure have been inspected, evaluating their accuracy and information provided in the temperature range from 0 to 150 °C. Regarding the second aspect, the enthalpy of vaporisation and the internal energy of water were used to assess the consistency of pairs of specific heat capacity values in the same temperature range. Values from the literature were also inspected. An accurate and simple enough expression for the saturated water vapour pressure with temperature has been identified as the optimal option for modelling. Recommendations on specific heat capacity constant values for liquid water and vapour are suggested to maximise consistency in the studied temperature range. However, the loss of accuracy in the enthalpy or internal energy of vaporisation associated with the inspected specific heat capacity pairs is limited.

Evaluation of the safe separation distances of hydrogen-blended natural gas pipelines in a jet fire scenario

The desire for sustainable development in various countries has increased the use of hydrogen energy. Considering cost and time savings, the introduction of hydrogen into existing natural gas pipelines is an excellent option, and the failure consequences of hydrogen blending in natural gas pipelines should be considered. In this study, a solid flame model is used to calculate the thermal radiation intensity of a hydrogen-blended natural gas jet fire. A method is proposed to modify the calculation of the view factor in the near field, and parameters such as the specific heat capacity and calorific value of pure gas are replaced by the parameters of the mixed gas. The data of the Thornton and modified models are compared with the experimental results, and the modified model result is found to be more accurate. Using the modified model, the variations in different hydrogen blending ratios, internal pressures, and pipe diameters with the safe separation distance of the thermal radiation intensity in a pipeline accident are investigated, and the relationships between them are analyzed.

Studying the thermal characteristics and effectiveness of structural fire proofing made of PROSASK Firepanel cement boards by means of reproducing the high-temperature effect

Introduction.The application of PROZASK fire-retardant panels demonstrates an option for and the expediency of a comprehensive study of fire proofing characteristics.Goals and objectives.The mission of this research project is to (1) obtain the results of experimental studies of fireproofing panels, containing the cement binder, (2) determine their fire proofing efficiency, using the radiant heating test bench that reproduces pre-set modes of high-temperature exposure, and (2) analyze the testing results using the method of mathematical modelling of temperature fields inside fireproof structures.Methods.Standardized laboratory techniques were used to clarify the thermal-physical characteristics of boards at relatively low temperatures. Their fire proofing efficiency was evaluated in the course of additional testing of specimens using the radiant heating test bench. A reliable and relatively uncomplicated method and programme for calculating unsteady temperature fields in fireproof structures were used to conduct the thermal analysis and generalization of experimental results. The authors summarized the results of standardized tests, conducted in a fire furnace, to determine the flame-retardant efficiency of PROZASK Firepanel boards and the fire-resistance of the full-size structures they protect.Results.Values of specific heat capacity and the thermal conductivity coefficient of boards, tested using laboratory benches at relatively low temperatures, were verified. The results of thermocouple measurements, taken during the testing of specimens with the help of the radiant heating bench in standard and hydrocarbon temperature modes, were obtained. The processing of these results, using thermal engineering analysis, allowed determining the values of the thermal conductivity coefficient in the range of operating temperatures. The influence of moisture, contained in the boards, on their fire protection efficiency was evaluated. Comparison between the results of calculations and tests, conducted in the fire furnaces, showed the practical usability of the obtained characteristics of boards and the thermo-engineering analysis used to (1) clarify the fire-proofing efficiency and the design developed using PROZASK Firepanels and (2) evaluate the fire-resistance of the constructions they protect.Conclusions.The presented integrated studies generated a considerable amount of important information, required to prognosticate the fire proofing properties and the fire-resistance of constructions that contain PROZASK Firepanels. The role of additional testing of specimens using a radiant heating test bench and the effectiveness of thermal-engineering calculations as a tool for assessing the parameters of fire proofing and the fire resistance of structures are demonstrated.

Problems associated with the contrast between thermal and mechanical properties of materials

The present work consists in the study of thermal and mechanical properties of a body consisting of equal volume of two materials with different thermal and mechanical properties, placed in physical contact. The materials are subjected to a common thermal source but, due to their density and specific heat capacity, their temperatures will suffer different variations. This work studies the changes occurring near the contact zone of the two materials. In addition to different volume increases (pressure increases) in the two materials, different values of thermal conductivity must be considered and shear stresses of thermal origin, with different values in the two materials must be studied near the contact zone. The work studies the changes observed near the contact area of the two materials considering different values of heat supplied . Changes of thermal conductivity and specific heat capacity values with temperature are considered but variations with pressure increase are not. The hypothesis of introducing a third element (water) into pre-existing cracks dilated with the initial heating is also studied.

Specific heat capacity prediction of hybrid nanofluid using artificial neural network and its heat transfer application

Currently, many industries aim to improve the heat transfer system to reduce cost and carbon emission. For improving heat exchanger apparatus, the convectional working fluid such as water can be replaced by hybrid nanofluid. The hybrid nanofluid is a suspension of nanoparticles into conventional base fluids to improve its properties. Generally, different combinations of nanoparticle and base fluid can variably enhance the specific heat capacity for removing heat from the system. In this study, the artificial neural network was thus employed to develop the prediction model for predicting specific heat capacity using feedforward and cascade forward propagation networks with Levenberg–Marquardt learning algorithm. The best artificial neural network (ANN) model topology was selected to predict specific heat capacity of hybrid nanofluid with R value of 0.9919, 0.9473 and 0.9673 for training, validating and testing, respectively. Then, the specific heat capacity value from ANN model was applied to evaluate and analyze the heat transfer rates. The hybrid nanofluid with Al2O3 and CuO in water exhibited the best heat removing medium in heat exchanger application.

Investigation of Physicochemical Properties Properties and Specific Heat Capacity of Tio2 Doped- Polydimethylsiloxane Composites

In this study, a series TiO2-doped–polydimethylsiloxane composite (PDMS-TiO2) were synthesized at constant amount of PDMS and different amount of TiO2 particles. For this purpose, TiO2 structures were synthesized by the hydrothermal method. Morphology and chemical structure of the obtained TiO2 particles were investigated by scanning electron microscope (SEM), Energy Dispersive X-ray (EDX), X-ray diffraction (XRD) and Fourier transform infrared (FTIR) spectroscopy techniques. Prepared particles were directly dispersed in PDMS wax with melted. The obtained composite structures were examined structurally by SEM, FTIR, and XRD spectroscopy techniques. The intense peaks at 13° and 16.5° visible in the XRD spectrum confirm the desired composite structure. For the pure PDMS structure, 0,523 and 1,740 KeV was observed for O2 and Si in the EDX spectrum. Peaks at 0.452 (Ka) and 4.510 KeV (Kβ) were observed for the composite structures. Then, the thermal properties of the composite structures obtained were investigated by DSC analysis. The study of the specific heat capacity of obtained products is attained by using a DSC. Depending on the amount of doped TiO2 particles, the specific heat capacity value increased significantly in PDMS-TiO2 composite structures. Specific heat capacity study' of TiO2- polydimethylsiloxane composites is original and opened a new area about PDMS.

Correlations for the specific heat capacity of [formula omitted] derived from molecular dynamics

UO2 is the primary conventional fuel used in most nuclear reactors with Gd2O3 commonly added as a burnable absorber to produce a more level power distribution in the reactor core at the beginning of operation. It can also be mixed with other actinide oxides to produce mixed oxide (MOx) fuel. In this study, molecular dynamics simulations were used to predict the specific heat capacity of Gd-doped PuO2, UO2 and (U,Pu)O2 MOx accommodating Gd3+ substituted at cation sites via two charge compensation mechanisms - oxygen vacancy formation and the oxidation of U4+ to U5+. The specific heat capacity values for PuO2 and UO2 are in good agreement with other studies showing a distinct peak at high temperatures - above 1800 K. As Gd3+ is added, the peak height reduces for each composition considered. An analytical fit was applied to the data where Gd3+ was fully charge compensated by either oxygen vacancies or U5+. The expression was then validated by predicting the specific heat capacity for three compositions of (UxPu1−x)1−yGdyO2−z containing both oxygen vacancies and U5+, and compared to molecular dynamics data.

Density Functional Theory Study of the Structural, Electronic, Non-Linear Optical and Thermodynamic Properties of Poly (3-Hexylthiophene-2, 5 - Diyl) in Gas Phase and in Some Solvents

Poly(3-hexylthiophene-2,5-diyl) (P3HT) and its derivatives are polymer based materials with π conjugation framework. P3HT is useful photoelectric material and can be used in organic semiconductor devices such as PLED, OLED, Nonlinear optical devices and solar cells. In this work, a theoretical study of P3HT in the gas phase and in some solvents (methanol, thiophene, chloroform, toluene, and acetone) were investigated and reported based on Density Functional Theory (DFT) as implemented in Gaussian 09 package using B3LYP/6-31++G (d, p) basis set. Structural properties such as bond lengths and bond angles as well as the HUMO, LUMO, energy gap, global chemical index, thermodynamic properties, NLO and DOS of the P3HT molecule in order to determine the reactivity and stability of the molecule were obtained. The results obtained showed that the solvents have effects on the structural, electronic and non-linear-optical properties of the molecule. The optimized bond length revealed that the molecule has a stronger bond in methanol with smallest bond length of about 1.0840Å (C28-H35) than in gas phase and the rest of the solvents. It was observed that the molecule is more stable in methanol with HOMO-LUMO energy gap and chemical hardness of 3.8338eV and 1.9169eV respectively. This indicates that the energy gap and chemical hardness of P3HT molecule increase with the increase in polarity and dielectric constants of the solvents. The energy gap obtained is compared with the one in literature \((3.10 \mathrm{eV})\). This indicates that the reported energy-gap leads by about \(0.7 \mathrm{eV}\). The calculations of thermodynamic properties indicate that P3HT molecule has the highest value of specific heat capacity \((\mathrm{CV})\), that is \(152.307 \mathrm{Cv}(\mathrm{Kcal} / \mathrm{Mol})\) in methanol, toluene has the highest value of entropy as \(266.960\) (Kcal/Mol), and thiophene has the highest value of zero-point vibrational energy (ZPVE) as \(455.37486 \mathrm{Kcal} / \mathrm{Mol}\). The NLO properties show that methanol has the highest value of total dipole moment ( \(\mu_{\text {tat }}\) ) as \(1.01764\) a u while acetone has the highest value of first order hyperpolarizability ( ( tot) as \(4.4447 \times 10^{-30}\) esu than the rest of the solvents. The values obtained for the first order hyperpolarizability for P3HT in acetone is about 12 times than that of the urea molecule, \(\left(0.3728 \times 10^{-30} \mathrm{esu}\right)\) which is commonly used for the comparison of NLO properties The results of the \(I R\) spectra show that the studied molecule was stable in both the gas phase and in solvents since no imaginary frequency was observed. It was also observed that the most intense frequency was found to be \(3024.9421 \mathrm{~cm}^{-1}\) at an intensity of \(140.2464 \mathrm{~km} / \mathrm{mol}\) in methanol and \(3088.6908\) \(\mathrm{cm}^{-1} at intensity of 77.6119 \mathrm{~km} / \mathrm{mol}\) in gas phase. The theoretical values of the open circuit voltage were found to be \(1.635 \mathrm{eV}, 1.614 \mathrm{eV}, 1.605 \mathrm{eV}, 1.576 \mathrm{eV}, 1514 \mathrm{eV}\), and \(1.445 \mathrm{eV}\) for methanol, toluene, acetone, chloroform, thiophene and the gas phase respectively. These changes in the properties of the molecule are observed due to the differences in the dielectric constants of the solvents. The results show that careful selection of the solvents can enhance the properties of the molecule for Organic solar cells (OSC)s applications.