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Predicting photoresist sensitivity using machine learning
Ghule Balaji G.,김민경,장지현 대한화학회 2023 Bulletin of the Korean Chemical Society Vol.44 No.11
We introduce a scheme for predicting photoresist sensitivity using machine learning (ML) work flow on the basis of previously reported experimental data. Different ML models, specifically Linear Regression, Kernel Ridge Regression, Gaussian Process Regressor, Random Forest Regressor, and Multilayer Perceptron Regressor, were evaluated to rapidly identify the best sensitivity prediction model. The experiment was carried out on the Google Colab platform using the Materials Simulation Toolkit for Machine Learning and Sci-kit Learn. Different ensemble models were utilized without splitting the dataset to determine the prediction accuracy of the ML models. The hyperparameter optimization was established with a 70/30 ratio, followed by a K-Fold cross-validation to improve the model prediction performance. The optimized ML model showed a prediction performance of R2 = 0.83, RMSE = 10.53, and MARE = 0.68. Hence, by optimizing the hyperparameters used in the ML model, the sensitivity of the photoresist materials can be predicted with improved prediction performance.
Quantum-chemical Investigation of Substituted s-Tetrazine Derivatives as Energetic Materials
Ghule, Vikas D.,Sarangapani, Radhakrishnan,Jadhav, Pandurang. M.,Tewari, Surya. P. Korean Chemical Society 2012 Bulletin of the Korean Chemical Society Vol.33 No.2
s-Tetrazine is the essential candidate of many energetic compounds due to its high nitrogen content, enthalpy of formation and thermal stability. The present study explores the design of s-tetrazine derivatives in which different $-NO_2$, $-NH_2$ and $-N_3$ substituted azoles are attached to the tetrazine ring via C-N linkage. The density functional theory (DFT) is used to predict the geometries, heats of formation (HOFs) and other energetic properties. The predicted results show that azide group plays a very important role in increasing HOF values of the s-tetrazine derivatives. The densities for designed molecules were predicted by using the crystal packing calculations. The introduction of $-NO_2$ group improves the density as compared to $-N_3$, and $-NH_2$ groups and hence the detonation performance. Bond dissociation energy analysis and insensitivity correlations revealed that amino derivatives are better candidates considering insensitivity and stability.
Rameshwar Ghule,M.B.Kadu,R.P.Labade 보안공학연구지원센터 2015 International Journal of Signal Processing, Image Vol.8 No.4
This paper presents Long Reach Wavelength Division Multiplexing Passive Optical Network (WDM-PON) system capable of delivering downstream 100 Gbit/s data and upstream 100 Gbit/s data on a single wavelength. The optical source for downstream data and upstream data is CW Laser at central office and reflective semiconductor optical amplifier (RSOA) at each optical network unit. We use four RSOAs at each optical network unit for the 100-Gb/s upstream transmission. The operating wavelengths of these RSOAs are separated by the free-spectral range of the optical demultiplexer at the central office and remote node (RN) for demultiplexing the WDM channels. We extend the maximum reach of this WDM PON to be 100 km by using Erbium-doped fiber amplifiers at the RN. Bit error rate, receiver sensitivity were measured to demonstrate the proposed scheme. In this paper Long reach and large data service aspects of a WDM-PON is presented. The results show that the error-free transmission can be achieved for all WDM channels with sufficient power margins.
Quantum-chemical Investigation of Substituted s-Tetrazine Derivatives as Energetic Materials
Vikas D. Ghule,Radhakrishnan Sarangapani,Pandurang. M. Jadhav,Surya. P. Tewari 대한화학회 2012 Bulletin of the Korean Chemical Society Vol.33 No.2
s-Tetrazine is the essential candidate of many energetic compounds due to its high nitrogen content, enthalpy of formation and thermal stability. The present study explores the design of s-tetrazine derivatives in which different -NO2, -NH2 and -N3 substituted azoles are attached to the tetrazine ring via C-N linkage. The density functional theory (DFT) is used to predict the geometries, heats of formation (HOFs) and other energetic properties. The predicted results show that azide group plays a very important role in increasing HOF values of the s-tetrazine derivatives. The densities for designed molecules were predicted by using the crystal packing calculations. The introduction of -NO2 group improves the density as compared to -N3, and -NH2 groups and hence the detonation performance. Bond dissociation energy analysis and insensitivity correlations revealed that amino derivatives are better candidates considering insensitivity and stability.
Shinde, Pritamkumar V.,Ghule, Balaji G.,Shinde, Nanasaheb M.,Xia, Qi Xun,Shaikh, Shoyebmohamad,Sarode, A. V.,Mane, Rajaram S.,Kim, Kwang Ho The Royal Society of Chemistry 2018 New journal of chemistry Vol.42 No.15
<P>The acetone gas sensor and electrochemical supercapacitor applications of bismuth oxide (Bi2O3) nanostructures, synthesised using a facile and cost-effective quaternary-beaker mediated successive ion transfer wet chemical method and deposited onto soda-lime-glass (SLG) and Ni-foam substrates, respectively, are explored. The as-deposited Bi2O3 nanostructures on these substrates exhibit polycrystalline nature and a slight change in their surface appearance (<I>i.e.</I> upright-standing nanoplates on SLG and a curvy nanosheet structure on Ni-foam), suggesting the importance of the deposition substrate in developing Bi2O3 morphologies. The Bi2O3 nanoplate gas sensor on the SGL demonstrated a room temperature sensitivity of 41%@100 ppm for acetone gas, whereas the nanosheet structure of Bi2O3 on the Ni-foam elucidated a specific capacitance of 402 F g<SUP>−1</SUP> at 2 mA cm<SUP>−2</SUP>, long-term cyclability, and rate capability with moderate chemical and environmental stability in a 6 M KOH electrolyte solution. The Bi2O3//graphite pencil-type asymmetric supercapacitor device revealed a specific capacitance as high as 43 F g<SUP>−1</SUP>, and an energy density of 13 W h kg<SUP>−1</SUP> at 793 W kg<SUP>−1</SUP> power density, turning a light emitting diode ON, with considerable full-brightness light intensity, during the process of discharging.</P>
Sharma, Ramphal,Mane, Rajaram S,Ghule, Gangri Cai Anil,Ham, Duk-Ho,Min, Sun-Ki,Lee, Seung-Eon,Han, Sung-Hwan Institute of Physics [etc.] 2009 Journal of Physics. D, Applied Physics Vol.42 No.5
<P>Room temperature synthesis of ordered-vacancy-compounds (OVCs) and copper indium diselenide (CuInSe<SUB>2</SUB>, CIS) by cation and anion exchange reactions of solid CdS thin films with CIS ionic solution in an alkaline chemical bath is reported. The growth parameters such as pH, deposition time and concentration of the solutions were optimized to achieve uniform thin films. Nanostructured CdS thin films (150 nm thick) prepared by chemical bath deposition are used for the deposition of OVC and CIS thin films. The ion exchange reaction between the CdS thin film and the CIS ionic solutions transforms the yellow colour CdS film into faint black, indicating the formation of OVC and CIS film. The resultant films were annealed in air at 200 °C for 1 h and further subjected to characterization using the x-ray diffraction, transmission electron microscopy, energy dispersive x-ray analysis, x-ray photoelectron spectroscopy, scanning electron microscopy, atomic force microscopy, optical absorption and electrical measurement techniques. The OVC and CuIn<SUB>3</SUB>Se<SUB>5</SUB> nanodomains are observed in chalcopyrite CIS thin films and these films have nanostructured morphology onto amorphous/nanocrystalline phase of CdS. The OVC–CIS films are p-type with a band gap energy of 1.453 eV.</P>
CR Tenpe,G Mane,AB Upaganlawar,BV Ghule,PG Yeole 경희대학교 융합한의과학연구소 2008 Oriental Pharmacy and Experimental Medicine Vol.8 No.3
The objective of the study was to investigate the antihyperlipidemic activity of alcoholic extract of Pongamia pinnata Linn. (PPAE) leaves in rats fed with high fat diet (HFD). PPAE was administered orally in the divided doses of 250 and 500 mg/kg/day for 30 days in HFD fed rats. Body weights were observed and the analysis of serum lipid profile was carried out on day 30. Marked decrease in the body weight, total cholesterol (TC), triglycerides (TG), low density lipoprotein (LDL) and very low density lipoprotein (VLDL) whereas significant increase in the levels of high density lipoprotein (HDL) were observed after treatment with PPAE. However, PPAE in a dose of 250 mg/kg did not show significant (P < 0.05) increase in HDL levels. The PPAE also lowered TC: HDL-c and LDL: HDL-c ratios significantly suggesting it’s antihyperlipidemic and cardioprotective potential. The present work reveals that PPAE at the dose of 500 mg/kg/day exhibited significant (P < 0.01) antihyperlipidemic effects. The objective of the study was to investigate the antihyperlipidemic activity of alcoholic extract of Pongamia pinnata Linn. (PPAE) leaves in rats fed with high fat diet (HFD). PPAE was administered orally in the divided doses of 250 and 500 mg/kg/day for 30 days in HFD fed rats. Body weights were observed and the analysis of serum lipid profile was carried out on day 30. Marked decrease in the body weight, total cholesterol (TC), triglycerides (TG), low density lipoprotein (LDL) and very low density lipoprotein (VLDL) whereas significant increase in the levels of high density lipoprotein (HDL) were observed after treatment with PPAE. However, PPAE in a dose of 250 mg/kg did not show significant (P < 0.05) increase in HDL levels. The PPAE also lowered TC: HDL-c and LDL: HDL-c ratios significantly suggesting it’s antihyperlipidemic and cardioprotective potential. The present work reveals that PPAE at the dose of 500 mg/kg/day exhibited significant (P < 0.01) antihyperlipidemic effects.
Tenpe, CR,Mane, G,Upaganlawar, AB,Ghule, BV,Yeole, PG Kyung Hee Oriental Medicine Research Center 2008 Oriental pharmacy and experimental medicine Vol.8 No.3
The objective of the study was to investigate the antihyperlipidemic activity of alcoholic extract of Pongamia pinnata Linn. (PPAE) leaves in rats fed with high fat diet (HFD). PPAE was administered orally in the divided doses of 250 and 500 mg/kg/day for 30 days in HFD fed rats. Body weights were observed and the analysis of serum lipid profile was carried out on day 30. Marked decrease in the body weight, total cholesterol (TC), triglycerides (TG), low density lipoprotein (LDL) and very low density lipoprotein (VLDL) whereas significant increase in the levels of high density lipoprotein (HDL) were observed after treatment with PPAE. However, PPAE in a dose of 250 mg/kg did not show significant (P < 0.05) increase in HDL levels. The PPAE also lowered TC: HDL-c and LDL: HDL-c ratios significantly suggesting it's antihyperlipidemic and cardioprotective potential. The present work reveals that PPAE at the dose of 500 mg/kg/day exhibited significant (P < 0.01) antihyperlipidemic effects.