Mole Percent Research Articles

Performance enhancement of inverted CsPbI2Br perovskite solar cells via butylammonium cation additive modification

Defects in all inorganic perovskite films currently limit the efficiency and long-term stability of perovskite solar cells (PSCs). In this study, we utilized the n-butylammonium cation as an additive to enhance the performance of PSCs. By incorporating n-butylammonium iodide, modifications in crystallization were achieved, resulting in high-quality CsPbI2Br perovskite films with larger grain sizes. As a result, the inverted PSCs with 1 mol percent additive exhibited an enhanced power conversion efficiency (PCE) of up to 13.0%, compared to the control PCE of 10.8%. The improvement can be primarily attributed to reduced trap states and suppressed charge recombination within the inverted PSCs. Furthermore, the hydrophobic nature of the additive noticeably improved the long-term stability of CsPbI2Br PSCs.

Elucidation of pineapple softening based on cell wall polysaccharides degradation during storage

The degradation of cell wall polysaccharides in pineapple fruit during softening was investigated in the present study. Two pectin fractions and two hemicellulose fractions were extracted from the cell wall materials of ‘Comte de Paris’ pineapple fruit at five softening stages, and their compositional changes were subsequently analyzed. The process of softening of the fruit corresponded to an increase in the water-soluble pectin (WSP) and 1 M KOH-soluble hemicellulose (HC1) fractions, and a decrease in the acid-soluble pectin (ASP) fraction, which suggested the solubilization and conversion of cellular wall components. However, the content of 4 M KOH-soluble hemicellulose (HC2) decreased and then returned to the initial level. Furthermore, WSP, ASP, and HC1 showed an increment in the content of low molecular weight polymers while a decline in the high molecular weight polymers throughout softening, and not significant change in the contents of different molecular polymers of HC2 was observed. Moreover, the galacturonic acid (GalA) content in the main chain of WSP was maintained at a relatively constant level, but the major branch monosaccharide galactose (Gal) in WSP decreased. Different from WSP, the molar percentages of Gal and GalA in ASP decreased. The Gal or Arabinose (Ara) in HC1 exhibited a gradual decline while the molar percentages of xylose (Xyl) and glucose (Glu) in the main chain increased. These suggested that the main chain of ASP degraded while the branched chains of ASP, WSP and HC1 depolymerized during pineapple softening. Overall, fruit softening of ‘Comte de Paris’ pineapple was found to be the result of differential modification of pectin and hemicellulose.

Structural characterization and anti-hyperuricemic effect of a mannogalactan from Armillariella tabescens mycelium

Hyperuricemia and its complications caused by purine metabolism disorder continue to occur, which require effective drug treatment with fewer side effects. This study explored the positive effects of a natural homogeneous polysaccharide (AT-W) from the mycelium of Armillariella tabescens in a mouse hyperuricemia model. Structural characterization showed that the average molecular weight of AT-W is 25.6 kDa, and it is composed of mannose, galactose, arabinose, and fucose, with molar percentages of 11.46:70.9:4.96:12.67. The main backbone of AT-W is composed of partially 3-O-methylated →6)-α-Galp-(1→, and the branches are mainly composed of α-Manp-(1→, →3)-α-Fucp-(1→. In vivo bioactivity evaluation showed AT-W could not only reduce serum uric acid levels by inhibiting the activity of xanthine oxidase, upregulating the expression of ABCG2 and OAT1, and downregulating the expression of URAT1 but also have a significant protective effect on renal damage caused by hyperuricemia. These findings indicate that AT-W has therapeutic potential for hyperuricemia diseases.

Semiaromatic Polyester-Ethers with Tunable Degradation Profiles.

Poly(ε-caprolactone) (PCL) is a widely utilized polymer within the biomedical field; however, one of its limitations is the multi-year long degradation profile. Herein, we report a semiaromatic polyester-ether (SAEE) PCL copolymer using a salicylic acid-based monomer which can disrupt the semicrystalline nature of the bulk material. The molar percentage of incorporation correlated to a linear decrease in melting and crystallization temperature, until a totally amorphous solid was seen at 37 mol %. Alongside this, mechanical analysis elucidated a softer, more extensible material with E' decreasing from 292 to 222 to 43.8 MPa for PCL to 10 to 22 mol % SAEE, respectively. Accelerated basic degradation studies (2 M NaOH) exhibited total mass loss after 16 weeks for 6 mol % compared to only 38% mass loss for PCL over the same period. Overall, by varying the SAEE mol %, we show the ability to finely tune the thermal, mechanical, and degradation profiles of PCL copolymers while maintaining an advantageous biological profile.

Thermal analysis and modeling of phase equilibria in the NaCl–NaBr–Na2WO4 system

The phase complex of a three-component system of sodium chlorides, bromides and tungstates was studied for the first time using experimental and theoretical methods. It was found that the liquidus surface of the system consists of the crystallization fields of NaBr, Na2WO4, Na3ClWO4 compounds and NaClxBr1–x solid solutions. The differential thermal method of physico-chemical analysis (DTA) revealed the compositions and melting points of eutectic in the quasi–binary and three–component systems NaBr–Na3ClWO4 and NaCl–NaBr–Na2WO4, respectively. To establish the nature of the physico-chemical interaction in the system, three compositions were studied in the secondary triangle NaCl–NaBr–Na3ClWO4 by the DTA method, thermal effects of tertiary crystallization were not recorded on the DTA curves of these compositions, which is proof of the absence of a non-invariant composition in the NaCl–NaBr–Na3ClWO4 simplex. To determine the composition and melting point of the nonvariant composition located in the NaBr–Na2WO4–Na3ClWO4 simplex, a polythermal section located in the field of crystallization of sodium bromide and a nonvariant section emerging from the crystallization pole of sodium bromide passing through the point of joint crystallization of sodium chloride and the compound, with a constant decrease in the content of sodium bromide in the studied compositions before the onset of non-invariant crystallization process. The composition of the three-component eutectic of ED in molar percentages, crystallizing at 560оC with the following component content, has been determined: 7.5% NaCl; 38.5% NaBr; 54% Na2WO4. Based on data on the melting temperatures of the initial salts, compositions and crystallization temperatures of two- and three-component systems, a 3D-model of the “composition–temperature” phase complex in the temperature range 500–700оC was formed using theoretical methods. On the basis of the model, the isotherms of the liquidus surface and the T–x diagram of the polythermal section for which experimental studies were conducted was constructed. Also, as an example of using a 3D-model, the composition of the equilibrium phases released during cooling of an arbitrarily selected figurative point in the temperature range from 700 to 500оC. was calculated.

Tuning the Sensitivity of Photonic Sensors Toward Alkanes Through the Textural Properties of Hybrid Xerogel Coatings

AbstractThis work exemplifies how incorporating organosilane modifiers into silica matrices allows for tuning the optical response of reflection photonic sensors through customizing the textural properties of hybrid xerogel sensing films. Xerogels with propyl molar percentages 0, 5, and 10% are used to construct photonic probes (OFS0pTEOS, OFS5pTEOS and OFS10pTEOS, respectively) by dip‐coating upon optimizing film deposition parameters. The time response of these probes toward a battery of volatile organic compounds (VOCs) comprising species with different functionality, size‐shape, and polarity is systematically analyzed through ON/OFF experiments, revealing that a low propyl content makes the poor‐responding OFS0pTEOS film highly sensitive toward non‐aromatic, large molecules with low‐polar or non‐polar character in OFS5pTEOS. This sensor is particularly sensitive toward alkanes, with globular cyclohexane (cyHex) outperforming elongated n‐hexane. Variable‐temperature calibration curves obtained from step‐by‐step experiments and adsorption–desorption cycles corroborate these observations and allow hysteresis to be quantified. The response to cyHex closely follows VOC concentration changes with the most stable signal among analytes, leading to well‐defined curves with low‐to‐negligible hysteresis. The isosteric enthalpies of cyHex adsorption are obtained for both the bulk material and the sensor, demonstrating labile adsorbate‐adsorbent interactions ruling the sensor response and becoming more exothermic for larger VOC concentrations.

Hydrate formation and its influence on natural gas pipeline: Simulation study

Natural gas transportation is plagued with the twin problem of hydrate and corrosion that occurs when a hydrate prone gas is conveyed in such a manner that the pipeline operating conditions fall within hydrate formation region of the hydrate phase envelop. This study simultaneously studied this twin problem, establishing their interdependent using gas sample from Niger Delta that was meticulously simulated and analysed for hydrate formation possibilities with the aid of Unism software. CO2 corrosion was simulated using NORSOK M-506 standard model in matlab. Major factors considered are the relationship between corrosion rate and temperature, corrosion rate and PH, corrosion-temperature relationship for varying CO2 mole percent, and PH values. The result from this study established that both type I and type II hydrates could form at the operating conditions of 5OC and 60 bar. Rate of corrosion decreases and increases with increase in PH and temperature respectively to a certain temperature of approximately 78 OC, then a dip in rate of corrosion. Corrosion-temperature relationship for varying PH and CO2 mole percent shows a decrease in corrosion rate with an in increase in PH, and an increase with increase in CO2 mole percent, with a rise as high as 5,7 mm/year at a 3 mole percent. This value and trend portray a bad omen for the affected pipeline. This study recommends that natural gas to be transported by pipeline should be sweetened and processed to remove H2S, CO2 and mercaptans if present and also to satisfy maximum dew point specification.

Binary and Ternary Deep Eutectic Solvents for Methylene Green Electropolymerization on Multiwalled Carbon Nanotubes: Optimization, Characterization and Application.

Choline chloride (ChCl) based binary and ternary deep eutectic solvents (DES) were evaluated for methylene green electropolymerization with oxalic acid (OA) and ethylene glycol (EG) as hydrogen bond donors. Binary DES ChCl : OA in molar ratios 1 : 1 and 2 : 1 and ChCl : EG 1 : 2 and ternary DES (tDES) in different molar ratios and percentages of water were evaluated. The highest polymer growth was in ChCl : OA : EG-tDES with 13% added water, that had a lower viscosity and higher ionic conductivity when associated with HCl as dopant. This enhanced the formation of more cation radicals and, consequently, more polymer formation. The PMG/MWCNT/GCE-tDES sensor was successfully applied to the simultaneous determination of 5-aminosalicylic acid (5-ASA) and acetaminophen (APAP) by differential pulse voltammetry in the concentration range 1 μM-200 μM, with detection limits of 0.37 μM and 0.49 μM for 5-ASA and APAP, respectively. The sensor demonstrated good repeatability, reproducibility and stability, and was successfully applied in pharmaceutical formulations.

Leaching Peculiarity of Uranium-Containing Layered Double Hydroxide Sediment Varied with Environmental Anions.

In this research, we focus our attention on the leaching peculiarity of uranium-containing Mg-Al layered double hydroxide (LDH) which is one kind of waste sediment in uranium tailings, generated by the alkalinization of uranyl raffinate. The effect of inorganic (CO32-, SO42-, PO43-) and organic (C2O42-, C6H6O72-, C6H16O24P62-) anions were investigated. Atomic force microscopy result showed that the thickness of CO32--LDH increased to 8.6 nm compared to original LDH whose thickness was 6.7 nm. Compared with the control sample (5.58 μm), the grain size with C6H16O24P62- anion grew to 7.04 μm. A large amount of CO32- can stay in LDH, up to 1.78 mol percent, while the C6H16O24P62- anion was only 0.41 mol percent. X-ray diffraction results showed that the anions could change the crystal structure of LDH, especially the C6H18O24P6 anion, and theoretical calculation also conformed this result. The leaching tests showed that the introduction of anions improved the leaching efficiency of UO22+ from LDH. The introduction of anions destroyed the super buffer property of LDH. Theoretical calculation results indicated that the anions could grab UO22+ and help the UO22+ escape from the LDH. This research gave guidance for long-term disposal of uranium-containing tailings.

Dynamical and rheological analysis of gas condensate reservoir characteristics and multiphase flow behavior of a well

This manuscript proposes dynamical and rheological analysis of gas condensate reservoir characteristics and multiphase flow behavior of a well located at the lower Indus basin gas condensate reservoir in Sindh, Pakistan. The main objective is to analyze the compositional variation impacts on the liquid dropout, flow behavior and well productivity. For the sake of data analysis, constant composition expansion and constant volume depletion capabilities have been tested via pressure, volume and temperature cell under measurement of dew point and liquid dropout flow. By invoking CMG: Win prop simulator on the basis of equation of state namely Peng Robenson and Soave Redlish Kwong equations, phase diagram and well stream physical parameters have been analyzed. Our result suggested crucial significance for the behavior of flow and well productivity that liquid generation changes with the physical properties of flowing stream namely vapor viscosity, compressibility factor and vapor density due to pressure depletion showing decreasing trend. Mole percent of lighter components C1 mole percent increases from 54.567 to 62.153. While mole percent of heavier components C18+ decreases from 3.453 to 1.513 with 45% liquid dropout. In brevity, maximum well productivity has been observed in composition-1 which is 5.005 MMscf/day at pressure of 3131 psig.

Methallylsulfonate Polymeric Antiscalants for Application in Thermal Desalination Processes.

Nine copolymers of acrylic acid and sodium methallyl sulfonate were tested as scale inhibitors in thermal desalination. The nine antiscalants covered molar masses between 2000 and 9500 g.mol-1 and concentrations of sulfonated monomer ranging between 10 and 30 mole percent. A pressure measurement and control (P-MAC) unit and a high-temperature pressurized vessel were used to measure the effectiveness of the scale inhibitors in seawater, concentrated seawater, and model solutions at 125 °C. The effectiveness of the novel copolymers was comparable to commercial antiscalant at times up to 15 min and improved at longer times. Molar mass was a more important determinant of effectiveness than degree of sulfonation, with the greatest mitigation of calcium sulfate precipitation observed for antiscalants of molar mass 2000 to 2500 g.mol-1 regardless of sulfonate content. Antiscalants of molar mass 4500 to 5000 g.mol-1 showed a higher threshold effect than antiscalants of molar mass 7000 to 9500 g.mol-1, with a 30% sulfonated polymer of molar mass 4500 g.mol-1 performing appreciably better than other polymers of a similar molar mass.

Machine Learning Elucidates Design Features of Plasmid Deoxyribonucleic Acid Lipid Nanoparticles for Cell Type-Preferential Transfection.

To broaden the accessibility of cell and gene therapies, it is essential to develop and optimize nonviral, cell type-preferential gene carriers such as lipid nanoparticles (LNPs). While high-throughput screening (HTS) approaches have proven effective in accelerating LNP discovery, they are often costly, labor-intensive, and do not consistently yield actionable design rules that direct screening efforts toward the most relevant chemical and formulation parameters. In this study, we employed a machine learning (ML) workflow, utilizing well-curated plasmid DNA LNP transfection data sets across six cell types, to extract compositional and chemical insights from HTS studies. Our approach achieved prediction errors averaging between 5 and 10%, depending on the cell type. By applying SHapley Additive exPlanations to our ML models, we uncovered key composition-function relationships that govern cell type-preferential LNP transfection efficiency. Notably, we identified consistent LNP composition parameters that enhance in vitro transfection efficiency across diverse cell types, including a helper lipid molar percentage of charged lipids between 9 and 50% and the inclusion of cationic/zwitterionic helper lipids. Additionally, several parameters were found to modulate cell type-preferentiality, such as the total molar percentage of ionizable and helper lipids, N/P ratio, PEGylated lipid molar percentage of uncharged lipids, and hydrophobicity of the helper lipid. This study leverages HTS of compositionally diverse LNP libraries combined with ML analysis to elucidate the interactions between lipid components in LNP formulations, providing insights that contribute to the design of LNP compositions tailored for cell type-preferential transfection.

Significantly improved optical and radiation transmission performance of borate glasses via Tb and Yb rare earth doping

The present study was intended to present new borate glass structure with attractive properties useful for optical and radiation shielding purposes. Therefore, a novel series of B2O3-glass samples defined as: 75B2O3 – 10Li2O – (15-x-y)PbO – x(Yb2O3) – y(Tb2O3), where the corresponding oxide fractions are expressed in mol percent and x and y varied between 1 and 2 mol%, were prepared by employing the well-known melting-and-quenching technique. The structural, physical, optical, and radiation interaction qualities of the glasses were probed based on established experimental and theoretical processes. There was a thin line between the density and molar volumes of the glasses, fluctuating between 3.168 and 3.224 g/cm3 and 28.602 and 29.117 cm3/mol, respectively. All the glass samples exhibited a transparency of over 80 % in the visible range and most parts of the infrared spectrum. The analysis of the gamma photon interaction parameters showed that density and chemical composition greatly influence the shielding abilities of the glasses. The mean free paths of the studied glasses were lower than some known shielding glasses and other materials. The value of ΣR for 1Y0T, 1Y1T, 1Y2T, and 2Y1T is 0.1059, 0.1066, 0.1051, and 0.1063 cm−1, respectively. The half value layers of the glasses had almost a constant minimum value of 0.005 cm at the minimum energy (0.015 MeV) and maximum values of 7.192, 7.100, 7.152, and 7.035 cm for 1Y0T, 1Y1T, 1Y2T, and 2Y1T, respectively at 10.000 MeV. The glasses are potentially more effective for radiation shielding and also desirable where there is lack of space for thicker shield designs. The present glasses had better fast neutron moderating capacities compared to some conventional moderators. None of the studied borate glasses showed a clear performance advantage to the others in terms of absorbing electrons, protons, alpha particles and heavy carbon ions. The studied borate glasses are recommended as transparent and effective radiation protection barriers in ionizing radiation facilities.

Preparation and structural characteristics of polysaccharides from loquat peel waste, and their preliminary bioactivities.

Loquat peel, often as food waste, is a valuable source of bioactive polysaccharides. However, study of such polysaccharides is insufficient, leaving a significant gap in understanding their preparation, structure and bioactivities. In this study, three types of loquat peel polysaccharides (LPWP, LPHP and LPNP) were sequentially extracted using hot water, HCl and NaOH solutions, respectively. Among them, LPWP was the purest, with a yield of 3.4% and molecular weight of 470.6 kDa, and it differed from LPHP and LPNP in structure, as evidenced by Fourier transform infrared spectroscopy, X-ray diffraction and scanning electron microscopy, which demonstrated that LPWP consisted of more arabinose (Ara) but less galacturonic acid, rhamnose and galactose, with molar percentages of 71.3%, 23.3%, 3.5% and 1.9%, respectively. Besides, LPWP also exhibited superior antioxidant and antihyperglycemic activities in vitro, particularly in inhibiting α-amylase and α-glucosidase. Methylation and nuclear magnetic resonance analysis confirmed that LPWP was a methyl-esterified pectic polysaccharide rich in branched arabinan, as evidenced by the notable proportion of α-Ara residues, including T-α-Araf, 1,5-α-Araf and 1,2,3,5-α-Araf, with molar percentages of 27.1%, 23.1% and 10.2%, respectively. AFM imaging further revealed its branched-chain morphology and aggregation behavior. This study highlights the potential of loquat peel polysaccharides as a bioactive ingredient with significant antioxidant and antihyperglycemic properties, particularly LPWP, which was found as a methyl-esterified pectic polysaccharide with abundant-branched arabinan. Our work provides valuable insights into the application of loquat peel polysaccharides in functional foods. © 2024 Society of Chemical Industry.

The transformation of type-I La2O3/α-Bi2O3 into multi-heterojunctions during photocatalysis with enhanced photoreactivity

A small quantity of broad bandgap rare earth lanthanum oxide (La2O3) was incorporated into monoclinic bismuth oxide (α-Bi2O3) through a one-step facile calcining route to construct an efficient type-I La2O3/α-Bi2O3 heterojunction photocatalyst for pollutant degradation under UV-light irradiation. The effect of adding La2O3 on the morphology, textural, optical, photoelectrochemical, and photocatalytic properties of α-Bi2O3 was investigated. Interestingly, feeding as low as five molar percent (5 %) La2O3 could significantly increase the BET surface area and generate more h+ and •O2− for photocatalytic reaction. Moreover, the calcining-induced carbon in La2O3/α-Bi2O3 revealed a vital role in suppressing the charge carrier recombination by quickly transferring charges to the photocatalyst's surface. In particular, during the recycling process, the in-situ formed Bi2O2CO3 changes the charge carrier transferring pathway and reveals a transformation of type-I La2O3/α-Bi2O3 into multi-heterojunction of type-I and type-II. Furthermore, the formation of Bi2O2CO3 results in more active sites for the photocatalytic reaction with improved reaction kinetics. This work provides a new direction for understanding a photocatalytic system's recycling phenomena and intrinsic kinetics.

Bioactive Potential of the Sulfated Exopolysaccharides From the Brown Microalga Halamphora sp.: Antioxidant, Antimicrobial, and Antiapoptotic Profiles.

This study aims to investigate the physicochemical characteristics of the exopolysaccharides (EPS) extracted from the microalgae species Halamphora sp., as well as to evaluate their antioxidant, antibacterial, and anti-apoptotic activities. The crude extracellular polysaccharides from the halophilic diatom Halamphora sp. were found to be extracellular heterosulfated anionic polysaccharides containing carbohydrates (76.33±1.80%), proteins (0.15±0.02%), uronic acids (5.44±0.08%) and sulfate (7.56±0.86%). The lowest protein (0.24%) and lipid (0.15%) contents suggested that EPS was highly pure. Gas chromatography-mass spectrometry analysis revealed that the carbohydrate fraction consisted of xylose, l-galactose, d-galactose, glucose, ribitol, mannose, and inositol with corresponding mole percentages of 40.55, 13.25, 13.00, 9.95, 9.82, 2.90, and 2.28, respectively. In vitro, tests showed a high total antioxidant capacity probably related to l-galactose followed by d-galactose, uronic acid, and ribitol. In addition, extracellular polysaccharides (EPS) demonstrated effective antimicrobial Gram + properties with inhibition zones ranging from 10 to 12mm. Molecular docking showed an antiapoptotic effect, as the best docking score was generated due to the interaction of xylose and caspase 3 (-6.9kcal/mol) and l-galactose and caspase 3 (-5kcal/mol). Overall, the findings of this study suggest the possibility of using the EPS extract of Halamphora sp. as an additive for nutraceutical and cosmetic purposes.

Pressure-controlled steam explosion as pretreatment for efficient extraction of Tremella fuciformis polysaccharide: Structure and bioactivity

Tremella fuciformis (TF) is a mushroom with rich nutritional and medicinal value. This study aimed to develop an efficient extraction technique for TF polysaccharide (TFP) to enhance its health benefits. TF was subjected to steam explosion (SE) pretreatment at 0.5, 1.0, and 1.5 MPa for 60 s, followed by polysaccharide extraction. The extraction yield of TFP increased from 15.42 % to 50.16 % at 1.0 MPa. SE disrupted the dense structure of TFP, significantly improving total sugar and uronic acid contents, monosaccharide molar percentages of mannose and glucose, specific surface area, and ζ potential by 0.16, 0.4, 0.01, 0.83, 0.19, and 0.26 times at 0.5 MPa (P < 0.05). With increasing SE pressure, the thermal stability of TFP was enhanced, while its elasticity, viscosity, molecular weight, and particle size were reduced. TFP at 0.5 MPa significantly extended the lifespan of Drosophila melanogaster, with Tmax reaching 74 d for females and 60 d for males at a dosage of 0.015625 %, indicating a 0.32-fold enhancement. TFP enhanced climbing ability and antioxidant stress resistance, increased antioxidant enzyme activities and total antioxidant capacity, and reduced malondialdehyde levels, indicating its anti-aging effects. These findings provide theoretical and technical support for the high-value development and utilization of TFP.

Phase equilibria in the system BaO–TiO2

AbstractThe system BaO–TiO2 is technically important because it contains multiple dielectric and ferroelectric phases, including the important BaTiO3, which is one of the most widely studied dielectric perovskites owing to its dual piezoelectric and ferroelectric properties. The present work revises the subsolidus phase equilibria data by synthesizing previous phase equilibria data and new experimental results using high‐temperature (600°–1300°C) and long‐term (≤336 h) equilibration, coupled with analytical work based principally on room‐temperature X‐ray diffraction. The resultant phase diagram is given in both mole and weight percents, extending from the liquidus surface (not investigated) to absolute zero temperature (for inclusion of the previously excluded crystallographic and ferroelectric phase transformations). The major features include (1) correction of four eutectoid and three peritectoid reactions and corresponding temperatures, (2) indication of inferred partial solid solubilities, (3) clarification of the BaTiO3 solid solubility homogeneity regions, and (4) specification of some invariant point compositions on the liquidus surface.

A Comparative Analysis of the Prediction of Gas Condensate Dew Point Pressure Using Advanced Machine Learning Algorithms

Dew point pressure (DPP) emerges as a pivotal factor crucial for forecasting reservoir dynamics regarding condensate-to-gas ratio and addressing production/completion hurdles, alongside calibrating EOS models for integrated simulation. However, DPP presents challenges in terms of predictability. Acknowledging these complexities, we introduce a state-of-the-art approach for DPP estimation utilizing advanced machine learning (ML) techniques. Our methodology is juxtaposed against published empirical correlation-based methods on two datasets with limited sizes and diverse inputs. With superior performance over correlation-based estimators, our ML approach demonstrates adaptability and resilience even with restricted training datasets, spanning various fluid classifications. We acquired condensate PVT data from publicly available sources and GeoMark RFDBASE, encompassing dew point pressure (the target variable), as well as compositional data (mole percentages of each component), temperature, molecular weight (MW), and specific gravity (SG) of heptane plus, which served as input variables. Before initiating the study, thorough assessments of measurement quality and results using statistical methods were conducted leveraging domain expertise. Subsequently, advanced ML techniques were employed to train predictive models with cross-validation to mitigate overfitting to the limited datasets. Our models were juxtaposed against the foremost published DDP estimators utilizing empirical correlation-based methods, with correlation-based estimators also trained on the underlying datasets for equitable comparison. To improve outcomes, pseudo-critical properties and artificial proxy features were utilized, leveraging generalized input data.

Optimized gadolinium-DO3A loading in RAFT-polymerized copolymers for superior MR imaging of aging blood-brain barrier.

The development of gadolinium-based contrast agents (GBCAs) has been pivotal in advancing magnetic resonance imaging (MRI), offering enhanced soft tissue contrast without ionizing radiation exposure. Despite their widespread clinical use, the need for improved GBCAs has led to innovations in ligand chemistry and polymer science. We report a novel approach using methacrylate-functionalized DO3A ligands to synthesize a series of copolymers through direct reversible addition-fragmentation chain transfer (RAFT) polymerization. This technique enables precise control over the gadolinium content within the polymers, circumventing the need for subsequent conjugation and purification steps, and facilitates the addition of other components such as targeting ligands. The resulting copolymers were analysed for their relaxivity properties, indicating that specific gadolinium-DO3A loading contents between 12-30 mole percent yield optimal MRI contrast enhancement. Inductively coupled plasma (ICP) measurements corroborated these findings, revealing a non-linear relationship between gadolinium content and relaxivity. Optimized copolymers were synthesized with the claudin-1 targeting peptide, C1C2, to image BBB targeting in aged mice to show imaging utility. This study presents a promising pathway for the development of more efficient GBCA addition to copolymers for targeted drug delivery and bioimaging application.