Polymer optical materials are becoming increasingly important in modern technologies owing to their unique properties.This study applies coupled perturbed density functional theory(DFT)to predict the refractive index(...Polymer optical materials are becoming increasingly important in modern technologies owing to their unique properties.This study applies coupled perturbed density functional theory(DFT)to predict the refractive index(RI)and Abbe number of polymers.Using the LorentzLorenz equation,the frequency-dependent polarizability and molecular volume were calculated to estimate RI.Wavelength-dependent RI values were used to derive the Abbe numbers.Our results show a strong correlation with experimental data,with Pearson coefficients of 0.912 for RI and 0.968 for Abbe number,enabling the introduction of linear correction functions to minimize discrepancies between theoretical predictions and experimental results.By categorizing polymers into classes such as poly(methyl methacrylate)(PMMA)-,polyethylene(PE)-,polycarbonate(PC)-,polyimide(PI)-,and polyurethane(PU)-based materials,this method enables precise predictions and reduces discrepancies using linear correction functions.This efficient and direct computational framework avoids the complexity of traditional models and offers a practical tool for the design and optimization of advanced optical materials.展开更多
This study explores the molecular design of sulfur-containing polymers with high refractive indices(RI)and optimized Abbe numbers for advanced optical applications.The high molar refraction and low dispersion of sulfu...This study explores the molecular design of sulfur-containing polymers with high refractive indices(RI)and optimized Abbe numbers for advanced optical applications.The high molar refraction and low dispersion of sulfur make it an ideal component for enhancing the optical properties of polymers.Density functional theory(DFT)calculations were employed to predict the RI and Abbe numbers for a range of sulfurbased polymers.To improve the accuracy of the theoretical predictions,a correction function was developed by comparing the calculated values with experimental data.The key polymer families investigated included sulfur-containing polycarbonates,heterocyclic optical resins,and cycloolefins,all modified to balance RI enhancement with dispersion control.The results demonstrate that increasing the sulfur content and introducing specific heterocycles and bridged rings can effectively increase the RI while maintaining desirable Abbe numbers.Polymers incorporating 1,4-dithiane and sulfur-bridged rings exhibit excellent optical clarity and minimal visible light absorption,making them suitable for lens and coating applications.The study also calculated the UV-visible spectra for the most promising polymers,confirming their high transparency.This work establishes a predictive framework for developing high-performance optical polymers and offers a systematic approach for balancing the refractive index and dispersion,thereby providing valuable insights for the design of next-generation optical materials.展开更多
基金financially supported by the Shenzhen Science and Technology Project(Nos.JCYJ20210324095210028,JSGGZD20220822095201003)the National Natural Science Foundation of China(U21A2087)。
文摘Polymer optical materials are becoming increasingly important in modern technologies owing to their unique properties.This study applies coupled perturbed density functional theory(DFT)to predict the refractive index(RI)and Abbe number of polymers.Using the LorentzLorenz equation,the frequency-dependent polarizability and molecular volume were calculated to estimate RI.Wavelength-dependent RI values were used to derive the Abbe numbers.Our results show a strong correlation with experimental data,with Pearson coefficients of 0.912 for RI and 0.968 for Abbe number,enabling the introduction of linear correction functions to minimize discrepancies between theoretical predictions and experimental results.By categorizing polymers into classes such as poly(methyl methacrylate)(PMMA)-,polyethylene(PE)-,polycarbonate(PC)-,polyimide(PI)-,and polyurethane(PU)-based materials,this method enables precise predictions and reduces discrepancies using linear correction functions.This efficient and direct computational framework avoids the complexity of traditional models and offers a practical tool for the design and optimization of advanced optical materials.
基金supported by the Project of Shenzhen Science and Technology(Nos.JCYJ20210324095210028 and JSGGZD20220822095201003)the Shenzhen University 2035Program for Excellent Research(No.000003011002)the National Natural Science Foundation of China(No.U21A2087)。
文摘This study explores the molecular design of sulfur-containing polymers with high refractive indices(RI)and optimized Abbe numbers for advanced optical applications.The high molar refraction and low dispersion of sulfur make it an ideal component for enhancing the optical properties of polymers.Density functional theory(DFT)calculations were employed to predict the RI and Abbe numbers for a range of sulfurbased polymers.To improve the accuracy of the theoretical predictions,a correction function was developed by comparing the calculated values with experimental data.The key polymer families investigated included sulfur-containing polycarbonates,heterocyclic optical resins,and cycloolefins,all modified to balance RI enhancement with dispersion control.The results demonstrate that increasing the sulfur content and introducing specific heterocycles and bridged rings can effectively increase the RI while maintaining desirable Abbe numbers.Polymers incorporating 1,4-dithiane and sulfur-bridged rings exhibit excellent optical clarity and minimal visible light absorption,making them suitable for lens and coating applications.The study also calculated the UV-visible spectra for the most promising polymers,confirming their high transparency.This work establishes a predictive framework for developing high-performance optical polymers and offers a systematic approach for balancing the refractive index and dispersion,thereby providing valuable insights for the design of next-generation optical materials.
