Boiling Point Research Articles

A Knowledge–Data Dual‐Driven Framework for Predicting the Molecular Properties of Rechargeable Battery Electrolytes

AbstractDeveloping rechargeable batteries that operate within a wide temperature range and possess high safety has become necessary with increasing demands. Rapid and accurate assessment of the melting points (MPs), boiling points (BPs), and flash points (FPs) of electrolyte molecules is essential for expediting battery development. Herein, we introduce Knowledge‐based electrolyte Property prediction Integration (KPI), a knowledge–data dual‐driven framework for molecular property prediction of electrolytes. Initially, the KPI collects molecular structures and properties, and then automatically organizes them into structured datasets. Subsequently, interpretable machine learning further explores the structure–property relationships of molecules from a microscopic perspective. Finally, by embedding the discovered knowledge into property prediction models, the KPI achieved very low mean absolute errors of 10.4, 4.6, and 4.8 K for MP, BP, and FP predictions, respectively. The KPI reached state‐of‐the‐art results in 18 out of 20 datasets. Utilizing molecular neighbor search and high‐throughput screening, 15 and 14 promising molecules, with and without Chemical Abstracts Service Registry Number, respectively, were predicted for wide‐temperature‐range and high‐safety batteries. The KPI not only accurately predicts molecular properties and deepens the understanding of structure–property relationships but also serves as an efficient framework for integrating artificial intelligence and domain knowledge.

A Knowledge-Data Dual-Driven Framework for Predicting the Molecular Properties of Rechargeable Battery Electrolytes.

Developing rechargeable batteries that operate within a wide temperature range and possess high safety has become necessary with increasing demands. Rapid and accurate assessment of the melting points (MPs), boiling points (BPs), and flash points (FPs) of electrolyte molecules is essential for expediting battery development. Herein, we introduce Knowledge-based electrolyte Property prediction Integration (KPI), a knowledge-data dual-driven framework for molecular property prediction of electrolytes. Initially, the KPI collects molecular structures and properties, and then automatically organizes them into structured datasets. Subsequently, interpretable machine learning further explores the structure-property relationships of molecules from a microscopic perspective. Finally, by embedding the discovered knowledge into property prediction models, the KPI achieved very low mean absolute errors of 10.4, 4.6, and 4.8 K for MP, BP, and FP predictions, respectively. The KPI reached state-of-the-art results in 18 out of 20 datasets. Utilizing molecular neighbor search and high-throughput screening, 15 and 14 promising molecules, with and without Chemical Abstracts Service Registry Number, respectively, were predicted for wide-temperature-range and high-safety batteries. The KPI not only accurately predicts molecular properties and deepens the understanding of structure-property relationships but also serves as an efficient framework for integrating artificial intelligence and domain knowledge.

Controlling Drying Conditions in Vacuum for Uniform Film Formation in Inkjet-Printed OLEDs.

The drying process of inkjet-printed organic light-emitting diodes (OLEDs) is influenced by both ink properties and external environmental factors, which ultimately affect the film profile. First, we conducted a detailed investigation of the drying time based on changes in the boiling point (BP) of mixed solvents and analyzed the correlation with the film profile. Under atmospheric drying conditions in a nitrogen (N2) atmosphere, the increased drying time under capillary-driven flow leads to greater particle movement toward the edges, significantly increasing the coffee-ring effect. Additionally, using a high-boiling-point solvent mixture of ethyl 4-methylbenzoate (EMB) and 2-ethylhexyl benzoate (EHB), we produced uniform thin films both between and within pixels (inter and intrapixel uniformity) through a vacuum drying process. In particular, we proposed a drying process model that divides the drying of inkjet pixels into a microfluidic phase and a gelation phase. Through five gelation phase-controlled vacuum drying experiments, the morphology within the pixels was precisely investigated. By sufficiently removing residual solvents after the microfluidic phase and then proceeding with heating, we produced uniform thin films. Furthermore, we fabricated OLED devices using this gelation phase-controlled vacuum drying process, achieving uniform pixel emission and improved device performance.

Enhancing Stability of n-Type Doped Organic Semiconductors through Low Boiling Point Solvent-Assisted Room Temperature Drying.

The development of n-type organic semiconductors (OSCs) has been lagged behind that of p-type OSCs, mainly due to the limited availability of the electron deficient π-conjugated backbones and facile electron trapping by ambient oxidants. Improving the performance of n-type OSCs through n-doping is essential for realizing p-n junction diodes and complementary circuits. Conventional vacuum deposition doping is costly and time-consuming, while solution doping risks thermal damage through necessary annealing. Therefore, the development of a simpler, more affordable n-doping method is crucial. In this study, we have developed a solution-processed n-doping method using an organic cationic dye in a low boiling point solvent that can be dried at room temperature in 1 h, which eliminates the need for annealing. The effects of different organic cationic dyes and reducing agents on the n-type OSC were evaluated. After n-doping, electron mobility and photoresponsivity in the sample increased by 5.5 and 20 times, respectively, compared to undoped samples. Furthermore, there was no significant degradation in the electron mobility of the n-doped samples under ambient conditions after 15 days. Studying n-doping with various organic cationic dyes in different OSC materials, embracing further research into their applications and mechanisms, would advance the field of organic electronics.

Triadic Halobenzene Processing Additive Combined Advantages of Both Solvent and Solid Types for Efficient and Stable Organic Solar Cells.

Solvent additives with a high boiling point (BP) and low vapor pressure (VP) have formed a key handle for improving the performance of organic solar cells (OSCs). However, it is not always clear whether they remain in the active-layer film after deposition, which can negatively affect the reproducibility and stability of OSCs. In this study, an easily removable solvent additive (4-chloro-2-fluoroiodobenzene (CFIB)) with a low BP and high VP is introduced, behaving like volatile solid additives that can be completely removed during the device fabrication process. In-depth studies of CFIB addition into the D18-Cl donor and N3 acceptor validate its dominant non-covalent intermolecular interactions with N3 through effective electrostatic interactions. Such phenomena improve charge dynamics and kinetics by optimizing the morphology, leading to enhanced performance of D18-Cl:N3-based devices with a power conversion efficiency of 18.54%. The CFIB-treated device exhibits exceptional thermal stability (T80 lifetime = 120h) at 85°C compared with the CFIB-free device, because of its morphological robustness by evolving no residual CFIB in the film. The CFIB features a combination of advantages of solvent (easy application) and solid (high volatility) additives, demonstrating its great potential use in the commercial mass production of OSCs.

On the Computation of Temperature Indices of Silicates, with Strong Potential to Predict the Boiling Point of Hydrocarbons

On the Computation of Temperature Indices of Silicates, with Strong Potential to Predict the Boiling Point of Hydrocarbons

P‐100: Control of Vacuum Pressure in Vacuum Drying Process for Uniform Film Formation of Inkjet‐Printed OLEDs

To enhance the performance of inkjet OLED/QLED devices, achieving a uniform film during the drying process is crucial. This study aims to improve both intra‐pixel and inter‐pixel uniformity in the drying process of inkjet printing technology. We conducted a comprehensive analysis of drying characteristics under various mixed solvent boiling points in nitrogen(N2) conditions. Additionally, during vacuum drying process, we carefully studied the characteristics based on adjustments in vacuum pressure and heating. Our focus was on analyzing the thickness profiles of dried pixel arrays in different positions: top, center, bottom, and left parts. Through the optimization of vacuum drying using solvents with a high boiling point (BP), we successfully achieved uniform film formation within and between pixels in inkjet‐printed pixel arrays.

Ink engineering using 1,3-dimethyl-2-imidazolidinone solvent for efficient inkjet-printed triple-cationic perovskite solar cells

Ink engineering increases the quality and uniformity of large-scale perovskite films for efficient inkjet-printed perovskite solar cells (IJP-PSCs). The absorber layer in PSCs must be pinhole- and crack-free, highly uniform, with minimum defects, and have better optoelectronic properties, to improve PSC device performance. Herein, a different strategy, such as solvents with high boiling points (BPs), is used to modify the perovskite inks to obtain uniform and better-quality IJP-perovskite films. The perovskite film prepared with a 1,3-dimethyl-2-imidazolidinone (DMI) solvent is highly uniform (>96 %), thicker, with a smoother surface, and contains bigger grains than γ-butyrolactone (GBL) based IJP-perovskites. The DMI solvent-based IJP-PSC device shows a greater than 17.5 % power conversion efficiency (PCE), which is much higher than that possible with GBL-based devices (PCE ∼13.8 %). The better performance of the IJP-PSC device is mainly due to the film’s uniformity, large grains, and well-formed structures, which reduce the occurrence of specific chemical reactions within the perovskite material. The presented ink engineering strategy to develop highly uniform IJP perovskite films has the potential to be applied to perovskite solar modules.

Preliminary experimental studies into the storage capacity of cryogenic hydrogen in aerogel blanket materials

The abundance and diversity of hydrogen applications necessitates continued and accelerated research into advanced storage technologies. Traditionally, hydrogen has been stored as either a high-pressure, warm gas; or a low-pressure, cryogenic liquid. Methods such as cryo-supercritical and cryo-adsorbed have been explored, but are not yet mainstream. Cryo-adsorbed is attractive because higher storage densities at higher temperatures than liquid may be achieved. Recently NASA, in partnership with Eta Space, Southwest Research Institute, the University of Central Florida, and Air Liquide, have been exploring the use of inexpensive, commercially available silica aerogel blanket materials for cryo-adsorbed hydrogen storage. Unlike most adsorbents, aerogel blanket is not a powder, but a robust, composite material that can be formed into complex shapes to aid in more efficient storage system designs, and has already been proven to uptake large quantities of fluids such as nitrogen and oxygen. Recent experimental efforts into the uptake of low-pressure hydrogen gas at 77 K, and liquid hydrogen at normal boiling point (NBP) will be discussed. Although preliminary in nature, the test results are promising, showing up to a 49% increase in storage density at 77 K over the gas alone, and greater than a one-to-one volume equivalency with NBP LH2.

The Parallel between Boiling Point Elevation and Limit of Superheat for Polymer Solutions

The derivation for boiling point elevation (BPE) for polymer solutions goes back to mathematics of the Clausius-Clapeyron equation combined with Raoult's Law or the Gibbs-Helmholtz equation combined with Raoult's Law. BPE can be used to measure polymer molecular weight and is effective when the concentration of polymer approaches zero. The limit of superheat for polymer solutions formula (LSPS) was derived by (Jennings, 2012) [1], a complicated derivation involving the surface tension in particular. (Jennings and Middleman, 1985) [2] Published data that agrees with Jennings' formula. BPE and LSPS have various uses that will be discussed as will the parallel between the two equations.

Assessment of the estimation methods for the normal boiling point of liquid organic hydrogen carriers

Liquid organic hydrogen carrier (LOHC) presents a promising solution for hydrogen storage. However, its development has been impeded by the absence of normal boiling point (NBP) data for hydrogenation products, especially saturated alicyclic compounds. This gap spurs the search for a reliable and convenient estimation method to aid in the screening of new mediums and the design of chemical processes. Thanks to the intrinsic simplicity, 17 group contribution models were selected and evaluated to identify the optimal ones for different types of alicyclic compounds. The best-performing model was subsequently refined. Furthermore, two models tailored for predicting the NBP of saturated alicyclic compounds were proposed using classical approaches and artificial neural networks. The results indicate that the GCN and GM models yield lower errors in estimating the NBP of alicyclic hydrocarbons, while the GIC2 model performs better for heterocyclic compounds. The developed models are more accurate compared to the existing models. Notably, the neural-network-based model exhibits excellent performance. These models are expected to provide useful insights for large-scale screening of LOHCs for hydrogen storage.

Molecular insights into anti-Alzheimer’s drugs through predictive modeling using linear regression and QSPR analysis

The purpose of this paper is to discuss the use of topological indices (TIs) to anticipate the physical and biological aspects of innovative drugs used in the treatment of Alzheimer’s disease. Degree-based topological indices are generated using edge partitioning to assess the drugs Tacrine, Donepezil, Ravistigmine, Butein, Licochalcone-A and Flavokqwain-A. Furthermore, using linear regression, a quantitative structure–property relationship (QSPR) model is developed to predict the characteristics such as boiling point (BP), flash point (FP), molar volume (MV), molecular weight, complexity and polarizability. The findings show that topological indices have the potential to be used as a tool for drugs discovery and design in the field of Alzheimer’s disease treatment.

The study of regression model based on CoM-polynomial in blood cancer drug properties

A topological index (TI) is a real number that determined the structure of a graph. Topological indices (TIs) serves mathematical descriptors that aid in predicting and understanding the physicochemical properties and structure-activity relationships of chemical compounds, thus facilitating drug design and discovery processes. TIs utilizes to forecast the effectiveness of cancer treatment by providing details on the molecules of the medications and their associated properties. In order to create safe and effective treatments, it is crucial to employ TIs to accurately predict the toxicity and side effects of medications. In this paper, we have considered the physical and biological properties of some blood cancer treatment medications through degree based Banhatti topological indices from the M-polynomial by using derivations. The drugs are Palbociclib, Ivosidenib, Glasdegib, Gilteritinib, and Daunorubicin and the TI's are given in Table 1. Subsequently, a linear regression technique is employed to establish a quantitative structure-property relationship (QSPR) model for predicting various parameters such as molecular weight, complexity, molar volume, boiling point (BP), and flash point (FP). Results indicate that topological indices have potential as a drug discovery and development tool in the fight against cancer.

Enhancement of heat transfer coefficient of water desalination in multi-stage flushing using hematite nanofluid

This study is the first step toward the enhancement of the evaporation amount and heat transfer coefficient (HTC) in multi-stage flushing (MSF) desalination processes by incorporating hematite nanoparticles (Fe2O3 NPs) into saltwater. The study involved the application of a laboratory experiment aimed at determining various physical properties of saline water (SW) nanofluid (NF). These properties included stability, thermal conductivity (TC), evaporation volume and rate, boiling temperature (BT) and time, and local HTC in stagnant conditions. The investigation took into consideration the impact of salinity, NPs (with regard to both size and volume fraction (φ)), and pressure. The utilization of stable SW NF resulted in reduced BT and expedited boiling. In the actual MSF process, the preheating of the cooling SW occurs rapidly and at low temperatures prior to its arrival at the brine heater. The determined decline in usage of steam was 2 % in the least favorable scenario. Meanwhile, the measurement of the amount of evaporation was conducted by evaluating the condensation content under ideal circumstances, which indicated a 15 % increase under atmospheric pressure and a rise of 25 % under vacuum circumstances. A significant enhancement of the local HTC, reaching to 134 %, was observed under stagnant conditions when utilizing NPs with a size of 20 nm and φ of 0.05 %. This denotes the initial stage in the estimation of the augmentation in output of water through the utilization of SW NF. The deposition of Fe2O3 NPs with high thermal conductivity is expected to have a significant impact on the mitigating surface thermal resistance caused by inorganic scale in MSF plants.

On some extended energy of graphs and their applications

In this paper, we established a relation between the extended energy of graphs such as the first and second Zagreb energy, Randi?c energy, reciprocal Randi?c energy, and the atom-bond connectivity energy with some thermodynamic properties of benzenoid hydrocarbons. We have seen that these indices are well correlated to the boiling point (BP), Kovats retention index (RI), entropy (S), enthalpy of formation (?Hf), octanol-water partition coefficient (logP), and acentric factor (?) of benzenoid hydrocarbons.

Prediction of the Boiling Point of Acrylate and Methacrylate Polymers Through Wiener Index

Wiener index, a topological index of a molecular graph of the molecules are widely used to study the physico-chemical properties of the molecules. We considered the molecules, acrylate and methacrylate polymers. The Wiener index of these two polymers are obtained. And using this, the boiling point of these two polymers are studied extensively. Also, the detailed comparison is described graphically.

Университетская «точка кипения» как инструмент развития образования, науки, технологий, а также поддержки социальных проектов некоммерческих организаций

Support of scientific, educational and technological initiatives of youth associations and non-profit organiza-tions is an important aspect in the development of Russian science and education. The participation of higher education organizations in the implementation of such initiatives makes it possible to ensure partnership be-tween scientists, representatives of public associations, as well as students and teachers. A system of support for social initiatives of the non-profit sector has been created and is actively developing in Russia. This study will consider the additional potential for the development of the support system for non-profit organizations at the expense of state and non-state organizations, including through the activities of the university “Boiling Point”, which actually performs the functionality of the resource center for NGO support. The team of authors in this study conducted a comprehensive analysis of the support of social initiatives of non-profit organizations and youth associations in the “Boiling Point” of the State University of Management (SUM), which took first place in Russia in terms of the number of events and visitors.

Relative compatibility index for evaluation of the compatibility of crude oil blends

A new relative compatibility index is proposed to evaluate the compatibility of blends of crude oils. The approach considers the calculation of solvent power of individual crude oil and their blends, the critical solvent power for blends of crude oils with required amount of n-heptane when precipitation of asphaltenes begins, and a graphical comparison of both parameters (solvent power and critical solvent power) to determine the maximum proportion of crude oils in the blend to avoid incompatibility problems. The proposed method requires experimental data that are commonly available, such as specific gravity, TBP (True Boiling Point) distillation, and S-value (fuels stability determination according ASTM D 7157). Eight crude oils with a wide range of API (American Petroleum Institute) gravity (10–52°) were used to validate the method. It was demonstrated that the proposed approach accurately predicts the compatibility of blends of crude oils, and that relative compatibility index is an effective parameter to define appropriate amounts of crude oils to avoid asphaltenes precipitation during blending.

Study of Properties and Structural Functional Group of Blending Low and High Boiling Point Fuel: The Case of Ethanol with Fuel

For numerous decades, diesel fuel has served as the primary source of energy for diesel engines. For optimal performance, these engines are designed to withstand a high flammability threshold. Diesel fuel is therefore the preferable option for refueling military combat vehicles, particularly battle tanks. Concerns have been expressed regarding the use of diesel fuel due to its potential contribution to environmental pollution; emissions from combustion include NO2, NO, CO, SO2, and particulate matter. To reduce these emissions, diesel fuel must be blended with another substance. To reduce emissions, ethanol incorporation is a potential solution. A previous study demonstrated that combining fuels with high and low boiling points can enhance performance. Mixing ethanol, which has a low boiling point, with biodiesel/diesel fuel and fuel with a high boiling point can produce a superior fuel. Analyzing the characteristics of the fuels produced by merging ethanol with diesel fuel and biodiesel is crucial. This analysis aids in the comprehension of the fuel's physical properties prior to its use in a diesel engine. In this investigation, Indonesian diesel fuel and biodiesel standards are blended with ethanol at 10%, 25%, and 35% (volume) blending ratios. In addition to utilizing FTIR (Fourier Transform Infrared Spectroscopy) for analysis, the objective of this study is to determine the combustion properties of a blend of biodiesel, diesel fuel, and ethanol. Using the American Society of Testing Materials (ASTM) D method, fuel properties such as density, viscosity, cetane index, and distillations are analyzed. The results indicate that increasing the proportion of ethanol in diesel fuel and biodiesel reduces viscosity and density. By integrating ethanol, which has a lower density and viscosity than diesel fuel and biodiesel alone, the fuel properties can be improved. A perfect blend of ethanol, diesel fuel, and biodiesel can increase the quality of fuel, thereby enhancing diesel engine combustion.

Актуальные вопросы редакционно-издательской, научной и учебно-методической деятельности образовательных и научных организаций МВД России (обзор материалов внутриведомственной научно-практической конференции)

On June 14, 2023, on the basis of the collective work space of the Agency for Strategic Initiatives “Boiling Point – St. Petersburg”, St. Petersburg University of the Ministry of Internal Affairs of Russia held the intradepartmental scientific and practical conference “Topical issues of editorial, publishing, scientific, educational and methodological activities of educational and scientific organizations of the Ministry of Internal Affairs of Russia”.
 The main objectives of the event were the discussion of topical issues of editorial, publishing and research activities of educational organizations of the Ministry of Internal Affairs of Russia, the exchange of scientific opinions, the generalization of positive experience, the development of specific proposals for improving legal regulation, organizational and methodological support of these activities.
 The work of the exhibition of technologies and equipment of the “Tor” company, “R-PRINT” LLC, “Impress” LLC was organized on the site. Infra-M Publishing holding launched the current thematic book exposition, as well as announced the release of a new monograph.
 More than 100 people participated in the conference.
 On the eve of the scientific forum, the competition “Development and improvement of departmental publishing: looking into the future” was held. By the beginning of the conference, electronic collection of abstracts by its participants was published [1].
 On the journal’s website, video recordings of the speeches of the participants of the plenary and breakout sessions are attached to the article for purposes of illustration.