Pub Date : 2026-01-29DOI: 10.1016/j.tca.2026.180237
Wenyan Zhang , Qin Xu , Chunhua Feng , Faqiang Su , Ze Zhou
Rigid polyurethane foam (RPUF) is widely used in insulation but remains highly flammable and smoke-producing. Existing flame-retardant systems often require high additive loadings or rely on environmentally problematic components, which limit their practical applicability. A bio-based composite coating of chitosan and graphitic carbon nitride (CS/g-C3N4) was designed to enhance the fire safety of RPUF through a simple surface modification strategy. The coated RPUF exhibited enhanced flame retardancy and smoke suppression, with the limiting oxygen index increasing from 19.4% to 26.3%. Cone calorimetry revealed reduced heat release and smoke production, including a 26.8% decrease in total smoke release and a 23.9% reduction in peak smoke production rate. Residual char analysis and TG–IR results demonstrated a combined gas-phase and condensed-phase flame-retardant mechanism, involving nonflammable gas release and the formation of a compact char layer. This study presents an efficient and environmentally friendly coating strategy to mitigate fire hazards in polymer foams.
{"title":"A bio‑based chitosan/g‑C3N4 coating for improved fire safety of rigid polyurethane foam","authors":"Wenyan Zhang , Qin Xu , Chunhua Feng , Faqiang Su , Ze Zhou","doi":"10.1016/j.tca.2026.180237","DOIUrl":"10.1016/j.tca.2026.180237","url":null,"abstract":"<div><div>Rigid polyurethane foam (RPUF) is widely used in insulation but remains highly flammable and smoke-producing. Existing flame-retardant systems often require high additive loadings or rely on environmentally problematic components, which limit their practical applicability. A bio-based composite coating of chitosan and graphitic carbon nitride (CS/g-C<sub>3</sub>N<sub>4</sub>) was designed to enhance the fire safety of RPUF through a simple surface modification strategy. The coated RPUF exhibited enhanced flame retardancy and smoke suppression, with the limiting oxygen index increasing from 19.4% to 26.3%. Cone calorimetry revealed reduced heat release and smoke production, including a 26.8% decrease in total smoke release and a 23.9% reduction in peak smoke production rate. Residual char analysis and TG–IR results demonstrated a combined gas-phase and condensed-phase flame-retardant mechanism, involving nonflammable gas release and the formation of a compact char layer. This study presents an efficient and environmentally friendly coating strategy to mitigate fire hazards in polymer foams.</div></div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":"758 ","pages":"Article 180237"},"PeriodicalIF":3.5,"publicationDate":"2026-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146081686","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-27DOI: 10.1016/j.tca.2026.180236
Jonathan L. McNanna, Mysha Momtaz, Mirko Schoenitz, Edward L. Dreizin
Boron is a thermodynamically attractive fuel, and its heterogeneous oxidation is expected to determine its ignition delay in practical configurations. Boron powders are commonly micron-sized aggregates of submicron primary particles. In this work, oxidation is compared for four different commercial boron powders with broad particle size distributions and for the same powders processed using emulsion-assisted milling (EAM) to prepare spherical particles with narrow size distributions. The milled powders were more tightly packed. The observed differences in the oxidation behaviors of commercial powders were reduced after they were EAM-processed. The oxidation proceeded in one step for as-received powders and in two steps for all milled powders. For all powders, the oxidation was incomplete; it slowed down after a smaller mass gain for the milled powders compared to the as-received ones. This was attributed to a lower porosity of the milled powders, which were thus more readily clogged with the formed molten boron oxide, preventing further oxidation. Iron contamination introduced by milling caused the oxidation to begin at a lower temperature; however, it also led to an increase in the activation energy of oxidation. Contamination by zirconia did not affect the oxidation onset temperature or the activation energy.
{"title":"Oxidation of boron powders with distinct particle morphologies","authors":"Jonathan L. McNanna, Mysha Momtaz, Mirko Schoenitz, Edward L. Dreizin","doi":"10.1016/j.tca.2026.180236","DOIUrl":"10.1016/j.tca.2026.180236","url":null,"abstract":"<div><div>Boron is a thermodynamically attractive fuel, and its heterogeneous oxidation is expected to determine its ignition delay in practical configurations. Boron powders are commonly micron-sized aggregates of submicron primary particles. In this work, oxidation is compared for four different commercial boron powders with broad particle size distributions and for the same powders processed using emulsion-assisted milling (EAM) to prepare spherical particles with narrow size distributions. The milled powders were more tightly packed. The observed differences in the oxidation behaviors of commercial powders were reduced after they were EAM-processed. The oxidation proceeded in one step for as-received powders and in two steps for all milled powders. For all powders, the oxidation was incomplete; it slowed down after a smaller mass gain for the milled powders compared to the as-received ones. This was attributed to a lower porosity of the milled powders, which were thus more readily clogged with the formed molten boron oxide, preventing further oxidation. Iron contamination introduced by milling caused the oxidation to begin at a lower temperature; however, it also led to an increase in the activation energy of oxidation. Contamination by zirconia did not affect the oxidation onset temperature or the activation energy.</div></div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":"758 ","pages":"Article 180236"},"PeriodicalIF":3.5,"publicationDate":"2026-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146081685","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-24DOI: 10.1016/j.tca.2026.180234
Hongfeng Ji , Yufu Chen , Ju Tang , Wei Jiang , Yufei Gao , Fengnan Guo
Ammonium perchlorate (AP) possesses a unique molecular crystalline solid structure, giving rise to multi-channel coupled thermal transport characteristics. These properties are closely related to its thermolysis behavior, which has attracted extensive attention due to its role as an oxidizer. Based on this, the present study employs molecular dynamics simulation to analyze the distinctive thermal properties of AP from a microscopic perspective, and further investigates the influence of a copper substrate on its thermal behavior. Our results show that the thermal conductivity (TC) of AP is dominated by convective heat transport arising from molecular rotations, whereas the solid TC contributed by atomic vibrations and the cross TC arising from fluid-solid interactions are both much lower than the convective component. This unique mode of thermal transport causes the overall TC of AP to exhibit fluid-like behavior under varying temperatures and solid-like behavior under varying pressures. In addition, our study reveals several unique phenomena: molecular rotation in AP abnormally enhances the overall heat transport; after introducing a copper substrate, the overall TC of the system abnormally decreases due to interfacial effects combined with the dominant convective contribution in the model. Through analyses of atomic trajectories, molecular rotational angles, and phonon density of states, we mechanistically explain the promoting effect of rotation on vibrational heat transport. Furthermore, we find that ammonium ions contribute predominantly to convective heat transport, while perchlorate ions mainly contribute to vibrational transport. The rotational motion of perchlorate ions produces a more pronounced enhancement of vibrational heat transport, indicating that the positive cross TC in the structure primarily originates from the rotation of perchlorate ions. Overall, our work provides a comprehensive analysis of the thermal transport characteristics of ammonium perchlorate and uncovers several distinctive phenomena, offering valuable support for advancing its application in composite solid propellants.
{"title":"The abnormally promoting effect of molecular rotation on vibration thermal transport-a study on the multi-channel coupled thermal transport characteristics of ammonium perchlorate","authors":"Hongfeng Ji , Yufu Chen , Ju Tang , Wei Jiang , Yufei Gao , Fengnan Guo","doi":"10.1016/j.tca.2026.180234","DOIUrl":"10.1016/j.tca.2026.180234","url":null,"abstract":"<div><div>Ammonium perchlorate (AP) possesses a unique molecular crystalline solid structure, giving rise to multi-channel coupled thermal transport characteristics. These properties are closely related to its thermolysis behavior, which has attracted extensive attention due to its role as an oxidizer. Based on this, the present study employs molecular dynamics simulation to analyze the distinctive thermal properties of AP from a microscopic perspective, and further investigates the influence of a copper substrate on its thermal behavior. Our results show that the thermal conductivity (TC) of AP is dominated by convective heat transport arising from molecular rotations, whereas the solid TC contributed by atomic vibrations and the cross TC arising from fluid-solid interactions are both much lower than the convective component. This unique mode of thermal transport causes the overall TC of AP to exhibit fluid-like behavior under varying temperatures and solid-like behavior under varying pressures. In addition, our study reveals several unique phenomena: molecular rotation in AP abnormally enhances the overall heat transport; after introducing a copper substrate, the overall TC of the system abnormally decreases due to interfacial effects combined with the dominant convective contribution in the model. Through analyses of atomic trajectories, molecular rotational angles, and phonon density of states, we mechanistically explain the promoting effect of rotation on vibrational heat transport. Furthermore, we find that ammonium ions contribute predominantly to convective heat transport, while perchlorate ions mainly contribute to vibrational transport. The rotational motion of perchlorate ions produces a more pronounced enhancement of vibrational heat transport, indicating that the positive cross TC in the structure primarily originates from the rotation of perchlorate ions. Overall, our work provides a comprehensive analysis of the thermal transport characteristics of ammonium perchlorate and uncovers several distinctive phenomena, offering valuable support for advancing its application in composite solid propellants.</div></div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":"758 ","pages":"Article 180234"},"PeriodicalIF":3.5,"publicationDate":"2026-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146057465","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-11DOI: 10.1016/j.tca.2026.180224
Jinzhang Jia , Qiang Yang , Bin Li
This study selected lignite, non-caking coal and meager coal as research objects. FTIR, XPS and ¹³C NMR were used to obtain their microstructural characteristics and construct coal molecular models. Results show that with increasing coal rank, aromaticity enhances and aliphatic side chains decrease; pyridine nitrogen and thiophene sulfur are the main occurrence forms of N and S. Based on ReaxFF-MD simulation, the effect mechanism of coal rank on combustion was explored. Simulation indicates that energy release, O₂ consumption, and conversions of CO₂, H₂O, CO are mainly controlled by combustible elements, with insignificant coal rank impact. However, coal rank regulates free radical and hydrocarbon conversion: ∙OH and ∙O increase, while ∙O₂H, ∙CHO and ∙CHO₂ decrease with higher rank. This study provides theoretical basis for clean efficient utilization and combustion regulation of coal.
{"title":"Construction of molecular models and study on combustion performance of coals with different metamorphic degrees","authors":"Jinzhang Jia , Qiang Yang , Bin Li","doi":"10.1016/j.tca.2026.180224","DOIUrl":"10.1016/j.tca.2026.180224","url":null,"abstract":"<div><div>This study selected lignite, non-caking coal and meager coal as research objects. FTIR, XPS and ¹³C NMR were used to obtain their microstructural characteristics and construct coal molecular models. Results show that with increasing coal rank, aromaticity enhances and aliphatic side chains decrease; pyridine nitrogen and thiophene sulfur are the main occurrence forms of N and S. Based on ReaxFF-MD simulation, the effect mechanism of coal rank on combustion was explored. Simulation indicates that energy release, O₂ consumption, and conversions of CO₂, H₂O, CO are mainly controlled by combustible elements, with insignificant coal rank impact. However, coal rank regulates free radical and hydrocarbon conversion: ∙OH and ∙O increase, while ∙O₂H, ∙CHO and ∙CHO₂ decrease with higher rank. This study provides theoretical basis for clean efficient utilization and combustion regulation of coal.</div></div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":"757 ","pages":"Article 180224"},"PeriodicalIF":3.5,"publicationDate":"2026-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145979347","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-10DOI: 10.1016/j.tca.2026.180220
Palak Chawla , Aparna Panicker , Selvaa Kumar C
The interaction of streptomycin with calf thymus DNA (ct-DNA) and sequence-specific polynucleotides was investigated using spectroscopic techniques, isothermal titration calorimetry (ITC), and molecular docking under various physicochemical conditions. Spectroscopic studies have revealed that streptomycin binds to DNA over a wide range of pH values and ionic strengths, indicating that the interaction is not primarily governed by electrostatic forces or protonation–deprotonation equilibria. ITC measurements showed that streptomycin–DNA binding is thermodynamically favorable and predominantly enthalpy-driven, characterized by negative enthalpy changes and modest entropy contributions, consistent with specific hydrogen bonding and short-range noncovalent interactions. molecular docking further supported a groove-associated binding mode stabilized by shape complementarity, hydrogen bonding, and van der Waals contact rather than intercalation. Notably, streptomycin exhibited a stronger affinity toward A·T-rich synthetic polynucleotides, such as polydA·dT and polydA·polydT, than toward heterogeneous ct-DNA. This sequence preference is attributed to the distinctive minor groove geometry, enhanced hydrogen-bonding capacity, and favorable local electrostatic environment of A·T-rich DNA. Overall, the combined spectroscopic, calorimetric, and computational results demonstrate that streptomycin binds to DNA in a stable, sequence-selective, and environmentally robust manner, providing valuable insights into its molecular recognition behavior and informing the rational design of aminoglycoside-based therapeutics.
{"title":"Effect of local environment of DNA on binding of aminoglycosidic drug Streptomycin: Biophysical approach","authors":"Palak Chawla , Aparna Panicker , Selvaa Kumar C","doi":"10.1016/j.tca.2026.180220","DOIUrl":"10.1016/j.tca.2026.180220","url":null,"abstract":"<div><div>The interaction of streptomycin with calf thymus DNA (ct-DNA) and sequence-specific polynucleotides was investigated using spectroscopic techniques, isothermal titration calorimetry (ITC), and molecular docking under various physicochemical conditions. Spectroscopic studies have revealed that streptomycin binds to DNA over a wide range of pH values and ionic strengths, indicating that the interaction is not primarily governed by electrostatic forces or protonation–deprotonation equilibria. ITC measurements showed that streptomycin–DNA binding is thermodynamically favorable and predominantly enthalpy-driven, characterized by negative enthalpy changes and modest entropy contributions, consistent with specific hydrogen bonding and short-range noncovalent interactions. molecular docking further supported a groove-associated binding mode stabilized by shape complementarity, hydrogen bonding, and van der Waals contact rather than intercalation. Notably, streptomycin exhibited a stronger affinity toward A·T-rich synthetic polynucleotides, such as polydA·dT and polydA·polydT, than toward heterogeneous ct-DNA. This sequence preference is attributed to the distinctive minor groove geometry, enhanced hydrogen-bonding capacity, and favorable local electrostatic environment of A·T-rich DNA. Overall, the combined spectroscopic, calorimetric, and computational results demonstrate that streptomycin binds to DNA in a stable, sequence-selective, and environmentally robust manner, providing valuable insights into its molecular recognition behavior and informing the rational design of aminoglycoside-based therapeutics.</div></div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":"757 ","pages":"Article 180220"},"PeriodicalIF":3.5,"publicationDate":"2026-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145979348","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-09DOI: 10.1016/j.tca.2026.180223
Zhiwei Hou , Yihan Song , Aochi Liu , Li Sun , Chenyang Gao , Xinda Cai , Yujiao Xie , Tianxiang Chen , Aiguo Wu , Jie Lin
Surface‐enhanced Raman spectroscopy (SERS) has revolutionized the field of Alzheimer’s disease (AD) biomarker detection with its high sensitivity and specificity. This article systematically reviews the application progress, challenges, and future directions of SERS in AD biomarker detection. Recent progress in Noble metal-based and semiconductor-based Substrates has significantly advanced SERS performance through synergistic electromagnetic and chemical enhancement. These innovations have enabled reliable detection of key biomarkers including Aβ, Tau, GFAP, and NfL, with improved specificity, lower detection limits. In particular, SERS strategies have evolved from addressing signal heterogeneity to achieving conformation selective recognition, real-time monitoring of Aβ aggregation, multiplexed quantification, and intelligent multi-omics analysis integrated with machine learning. Despite these achievements, challenges remain in substrate reproducibility, signal standardization, and translating laboratory demonstrations into clinically validated diagnostic tools. Future research should focus on robust substrate engineering, automated sample handling, multi-biomarker integration, and artificial intelligence (AI)-assisted spectral interpretation. Collectively, these developments position SERS as a promising next-generation technology for early AD diagnosis and precision neuromedicine.
{"title":"Surface-enhanced Raman spectroscopy for Alzheimer’s Disease biomarkers detection: Advances, challenges, and future perspectives","authors":"Zhiwei Hou , Yihan Song , Aochi Liu , Li Sun , Chenyang Gao , Xinda Cai , Yujiao Xie , Tianxiang Chen , Aiguo Wu , Jie Lin","doi":"10.1016/j.tca.2026.180223","DOIUrl":"10.1016/j.tca.2026.180223","url":null,"abstract":"<div><div>Surface‐enhanced Raman spectroscopy (SERS) has revolutionized the field of Alzheimer’s disease (AD) biomarker detection with its high sensitivity and specificity. This article systematically reviews the application progress, challenges, and future directions of SERS in AD biomarker detection. Recent progress in Noble metal-based and semiconductor-based Substrates has significantly advanced SERS performance through synergistic electromagnetic and chemical enhancement. These innovations have enabled reliable detection of key biomarkers including Aβ, Tau, GFAP, and NfL, with improved specificity, lower detection limits. In particular, SERS strategies have evolved from addressing signal heterogeneity to achieving conformation selective recognition, real-time monitoring of Aβ aggregation, multiplexed quantification, and intelligent multi-omics analysis integrated with machine learning. Despite these achievements, challenges remain in substrate reproducibility, signal standardization, and translating laboratory demonstrations into clinically validated diagnostic tools. Future research should focus on robust substrate engineering, automated sample handling, multi-biomarker integration, and artificial intelligence (AI)-assisted spectral interpretation. Collectively, these developments position SERS as a promising next-generation technology for early AD diagnosis and precision neuromedicine.</div></div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":"757 ","pages":"Article 180223"},"PeriodicalIF":3.5,"publicationDate":"2026-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145979346","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The growing global energy demand and fossil fuel depletion have intensified the search for suitable and sustainable alternatives. Biomass and plastic wastes are the two abundant yet underutilized resources that pose serious challenge for environment when improperly managed. Co-pyrolysis process has emerged as a promising technique for sustainable energy production and waste valorization, which enhances the yield and quality of the product through synergistic interaction. The present study provides a unique approach of process optimization and modeling of Prosopis Juliflora pods and waste LDPE co-pyrolysis through combining the response surface methodology (RSM) and machine learning (ML). Temperature, reaction time and heating rate were the variable process parameters, while bio-oil and biochar yield were the response variables. The process temperature varied from 400 to 600°C, the reaction time from 10 to 40 minutes and heating rate varied from 10 to 50°C/min. High prediction accuracy was achieved with R2≈0.98 using RSM and 0.85 with ML for bio-oil yield. At the optimized condition of 600°C temperature, 45.6°C/min heating rate and 25.2 minutes reaction time the experimental yield for bio-oil was 44.95 %, while the RSM predicted yield was 45.52 % and the eXtreme gradient boosting (XGBoost) model predicted yield was 44.57 %. The GCMS analysis revealed the presence of valuable hydrocarbons and other organic compounds in the bio-oil, which was further supported by FTIR analysis. This study highlights the potential of converting invasive weed Prosopis juliflora and waste LDPE into valuable energy-rich products for commercial applications.
{"title":"Predictive modeling and optimization of energy-rich product formation from Prosopis juliflora pods and LDPE co-pyrolysis using RSM and Machine Learning approaches","authors":"Manoj Vaishnav , Yash Srivastava , Nikita Chakraborty , Prasenjit Mondal","doi":"10.1016/j.tca.2026.180221","DOIUrl":"10.1016/j.tca.2026.180221","url":null,"abstract":"<div><div>The growing global energy demand and fossil fuel depletion have intensified the search for suitable and sustainable alternatives. Biomass and plastic wastes are the two abundant yet underutilized resources that pose serious challenge for environment when improperly managed. Co-pyrolysis process has emerged as a promising technique for sustainable energy production and waste valorization, which enhances the yield and quality of the product through synergistic interaction. The present study provides a unique approach of process optimization and modeling of <em>Prosopis Juliflora</em> pods and waste LDPE co-pyrolysis through combining the response surface methodology (RSM) and machine learning (ML). Temperature, reaction time and heating rate were the variable process parameters, while bio-oil and biochar yield were the response variables. The process temperature varied from 400 to 600°C, the reaction time from 10 to 40 minutes and heating rate varied from 10 to 50°C/min. High prediction accuracy was achieved with R<sup>2</sup>≈0.98 using RSM and 0.85 with ML for bio-oil yield. At the optimized condition of 600°C temperature, 45.6°C/min heating rate and 25.2 minutes reaction time the experimental yield for bio-oil was 44.95 %, while the RSM predicted yield was 45.52 % and the eXtreme gradient boosting (XGBoost) model predicted yield was 44.57 %. The GCMS analysis revealed the presence of valuable hydrocarbons and other organic compounds in the bio-oil, which was further supported by FTIR analysis. This study highlights the potential of converting invasive weed <em>Prosopis juliflora</em> and waste LDPE into valuable energy-rich products for commercial applications.</div></div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":"757 ","pages":"Article 180221"},"PeriodicalIF":3.5,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145979345","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-08DOI: 10.1016/j.tca.2026.180222
William Graf von Westarp, Andreas Jupke
The transition from petrochemical to bio-based processes introduces a multitude of novel products and the need for corresponding thermodynamic phase equilibrium data. Differential scanning calorimetry (DSC) offers a small-scale and fast method to determine solid-liquid as well as isobaric vapor-liquid equilibrium data in a wide temperature range. This study aims to extend the use of DSC to measure boiling point data of binary mixtures, focusing on systems with large boiling point differences. By adjusting sample volume and heating rate, the accuracy of measured boiling points for systems with high boiling point differences was improved. The measuring method was applied to a high boiling binary system consisting of carvacrol and dimethylsulfoxide and the experimental data was successfully correlated using the NRTL model. This work broadens the applicability of DSC for future thermodynamic investigations in vapor-liquid equilibrium studies, particularly for high boiling systems with large boiling point differences.
{"title":"Improved methodology for the measurement of vapor-liquid equilibria of binary mixtures with large boiling point differences via differential scanning calorimetry","authors":"William Graf von Westarp, Andreas Jupke","doi":"10.1016/j.tca.2026.180222","DOIUrl":"10.1016/j.tca.2026.180222","url":null,"abstract":"<div><div>The transition from petrochemical to bio-based processes introduces a multitude of novel products and the need for corresponding thermodynamic phase equilibrium data. Differential scanning calorimetry (DSC) offers a small-scale and fast method to determine solid-liquid as well as isobaric vapor-liquid equilibrium data in a wide temperature range. This study aims to extend the use of DSC to measure boiling point data of binary mixtures, focusing on systems with large boiling point differences. By adjusting sample volume and heating rate, the accuracy of measured boiling points for systems with high boiling point differences was improved. The measuring method was applied to a high boiling binary system consisting of carvacrol and dimethylsulfoxide and the experimental data was successfully correlated using the NRTL model. This work broadens the applicability of DSC for future thermodynamic investigations in vapor-liquid equilibrium studies, particularly for high boiling systems with large boiling point differences.</div></div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":"757 ","pages":"Article 180222"},"PeriodicalIF":3.5,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145979344","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Thermal radiation characteristics determine the volatile release mechanism during tobacco heating. This study experimentally measures thermal radiation characteristics of three typical Chinese tobaccos and inverts the optical parameters. The spectral reflectance of large particles and the spectral transmittance of small particles are measured. Based on Kramers-Kronig dispersion relation and Mie theory, the refractive index and extinction coefficient are inverted. The results show that the spectral reflectance of tobacco samples is synergistically influenced by surface roughness and molecular vibration absorption. The ground samples exhibit higher spectral reflectance, with a maximum exceeding 78%. Transmittance is primarily influenced by the fixed carbon content. Huangshan and Jiaozi samples ball-milled with lower fixed carbon contents exhibit higher transmittance, exceeding 80% above 750 nm. Hongqiqu samples ball-milled with higher fixed carbon content exhibits a higher refractive index and extinction coefficient, with maximum values of 1.61 and 0.21, respectively. The obtained results provide a reference for design of novel heat-not-burn tobacco products.
{"title":"Experimental study on thermal radiation characteristics and optical parameters of tobacco","authors":"Shizhun Liu, Shiquan Shan, Jinhong Yu, Guijia Zhang, Zhijun Zhou","doi":"10.1016/j.tca.2026.180212","DOIUrl":"10.1016/j.tca.2026.180212","url":null,"abstract":"<div><div>Thermal radiation characteristics determine the volatile release mechanism during tobacco heating. This study experimentally measures thermal radiation characteristics of three typical Chinese tobaccos and inverts the optical parameters. The spectral reflectance of large particles and the spectral transmittance of small particles are measured. Based on Kramers-Kronig dispersion relation and Mie theory, the refractive index and extinction coefficient are inverted. The results show that the spectral reflectance of tobacco samples is synergistically influenced by surface roughness and molecular vibration absorption. The ground samples exhibit higher spectral reflectance, with a maximum exceeding 78%. Transmittance is primarily influenced by the fixed carbon content. Huangshan and Jiaozi samples ball-milled with lower fixed carbon contents exhibit higher transmittance, exceeding 80% above 750 nm. Hongqiqu samples ball-milled with higher fixed carbon content exhibits a higher refractive index and extinction coefficient, with maximum values of 1.61 and 0.21, respectively. The obtained results provide a reference for design of novel heat-not-burn tobacco products.</div></div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":"757 ","pages":"Article 180212"},"PeriodicalIF":3.5,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145979343","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-30DOI: 10.1016/j.tca.2025.180211
Yongxuan Chen , Kefeng Xie , Wenbing Hu
Thermal contact resistance plays a critical role for efficient heat dissipation in the thermal management of highly integrated electronic devices like cell phone. However, its in-situ evaluation at the contact surfaces of two micrometer-thick films remains as a technique challenge. In our previous work, we developed Flash DSC measurement of thermal contact resistance between the solid micrometer-thick Nylon 66 film and the chip-sensor with the contact surfaces filled with silicone oil. In this work, we extended this approach to characterize the thermal contact resistance between two solid Nylon 66 thin films. We found that the air at the contact surfaces between two parallel-stacked solid films leads to a poor stability of thermal resistance results. After the contact surface was filled with the highly thermal-conductive silicone oil, the thermal contact between two solid films could be significantly improved, and the thermal contact resistance was obtained as 2.81 × 10−5 m2⋅K⋅W−1, almost double to the bottom contact surface. Our measurement suggested a practically useful Flash DSC method to evaluate the performance of silicone-oil-like thermal interface materials at the contact surfaces between micrometer-thick solid materials for the thermal management of the advanced electronic devices.
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