BACKGROUND: Single-wall carbon nanotubes (SWCNT) dispersed in water with the help of sodium dodecyl sulfate (SDS) surfactants exhibit a temperature dependent near infrared (NIR) exciton spectrum. Due to their biocompatibility and NIR spectrum falling within the transparent window for biological tissue, SWCNTs hold potential for sensing temperature inside cells. Here, we seek to elucidate the mechanism responsible for this temperature dependence, focusing on changes in the water coverage of the SWCNT as the surfactant structure changes with temperature. We compare optical absorption spectra in the UV-Vis-IR range and fully atomistic molecular dynamics (MD) simulations. The observed temperature dependence of the spectra for various SWCNTs may be attributed to changes in the dielectric environment and its impact on excitons. MD simulations reveal that the adsorbed SDS molecules effectively shield the SWCNT, with ~ 70% of water molecules removed from the first two adlayers; this coverage shows a modest temperature dependence. Although we are not able to directly demonstrate how this influences the NIR spectrum, this represents a potential pathway given the strong influence of the water environment on the excitons in SWCNTs.
METHODS: Optical absorption measurements were carried out in the UV-Vis-NIR range using a Varian Cary 5000 spectrophotometer in a temperature-controlled environment. PeakFit™ v. 4.06 was used as peak-fitting program in the spectral range 900-1400 nm (890-1380 meV) as a function of the temperature. Fully atomistic molecular dynamics simulations were conducted using the NAMD2 package. The CHARMM force field comprising two-body bond stretching, three-body angle deformation, four-body dihedral angle deformation, and nonbonded interactions (electrostatic and Lennard-Jones 6-16 potentials) was employed.

Investigating surfactant effects on the floatability of Wiser bituminous coal holds significant importance in improving coal cleanliness and utilization value. Using density functional theory and molecular dynamics simulation methods, this study constructed models of Wiser bituminous coal and examined the impact of different surfactants, including the anionic surfactant sodium dodecyl benzene sulfonate, the cationic surfactant hexadecyl trimethyl ammonium bromide (CTAB), and the non-ionic surfactant fatty alcohol ethoxylated ether. The focus was on investigating the charge distribution characteristics of these molecules and the modifying effect of binary surfactants on the hydrophobicity of bituminous coal. Results revealed that the maximum electrostatic potential was concentrated near oxygen/nitrogen/sulfur-containing functional groups like sulfonic acid groups, quaternary ammonium cations, ethylene oxide, hydroxyl groups, carboxyl groups, and sulfur bonds. These functional groups exhibited a propensity for accepting/delivering electrons to form hydrogen bonds. Among the surfactants tested, CTAB revealed the slightest difference in frontier orbital energy, measuring 3.187 eV, thereby demonstrating a superior trapping ability compared with the other two surfactants. Adsorption reactions within the system were determined to be spontaneous, with over 60% of the interaction force attributed to electrostatic forces. Moreover, the repulsive force magnitude with water molecules followed the trend: sulfonate group (2.20 Å) < ethylene oxide (2.43 Å) < quaternary ammonium cation (2.57 Å), indicating more excellent water repellency of CTAB. Findings showed that CTAE binary surfactants proved most effective in modifying the hydrophobicity of bituminous coal. This study offers valuable insights into reducing waste, pollution, and resource wastage.

The structural stability and therapeutic activity of Stem Bromelain (BM) have been explored by unravelling the interaction of stem BM in presence of two different types of anionic surfactants namely, bile salts, NaC and NaDC and the conventional anionic surfactants, SDDS and SDBS, below, at and above the critical micelle concentration (cmc) in aqueous phosphate buffer of pH 7. Different physicochemical parameters like, surface excess (Γcmc), minimum area of surfactants at air water interface (Amin) etc. are calculated from tensiometry both in absence and presence of BM. Several inflection points (C1, C2 and C3) have been found in tensiometry profile of surfactants in presence of BM due to the conformational change of BM assisted by surfactants. Similar observation also found in isothermal titration calorimetry (ITC) profiles where the enthalpy of micellization (ΔH0obs) of surfactants in absence and presence of BM have calculated. Further, steady state absorption and fluorescence spectra monitoring the tryptophan (Trp) emission of free BM and in presence of all the surfactants at three different temperatures (288.15 K, 298.15 K, and 308.15 K) reveal the nature of fluorescence quenching of BM in presence of bile salts/surfactants. Time resolved fluorescence studies at room temperature also support to determine the several quenching parameters. The binding constant (Kb) of BM with all the surfactants and free energy of binding (∆G0 of bile salts/surfactants with BM at different temperatures have been calculated exploiting steady state fluorescence technique. It is observed that, the binding of NaC with BM is greater as compared to other surfactants while Stern-Volmer quenching constant (KSV) is found greater in presence of SDBS as compared with others which supports the surface tension and ITC data with the fact that surface activity of surfactant(s) is decreasing with the binding of the surfactants at the core or binding pocket of BM. Circular Dichroism (CD) study shows the stability of secondary structure of BM in presence of NaC and NaDC below C3, while BM lost its structural stability even at very low surfactant concentration of SDDS and SDBS which also supports the more involvement of bile salts in binding rather than surfactants. The molecular docking studies have also been substantiated for better understanding the several experimental investigations interaction of BM with the bile salts/surfactants.

The surfactants polysorbate 20 (PS20) and polysorbate 80 (PS80) are utilized to stabilize protein drugs. However, concerns have been raised regarding the degradation of PSs in biologics and the potential impact on product quality. Oxidation has been identified as a prevalent degradation mechanism under pharmaceutically relevant conditions. So far, a systematic stability comparison of both PSs under pharmaceutically relevant conditions has not been conducted and little is known about the dependence of oxidation on PS concentration. Here, we conducted a comparative stability study to investigate (i) the different oxidative degradation propensities between PS20 and PS80 and (ii) the impact of PS concentration on oxidative degradation. PS20 and PS80 in concentrations ranging from 0.1 mg⋅mL-1 to raw material were stored at 5, 25, and 40 °C for 48 weeks in acetate buffer pH 5.5 and water, respectively. We observed a temperature-dependent oxidative degradation of the PSs with strong (40 °C), moderate (25 °C), and weak/no degradation (5 °C). Especially at elevated temperatures such as 40 °C, fast oxidative PS degradation processes were detected. In this case study, a stronger degradation and earlier onset of oxidation was observed for PS80 in comparison to PS20, detected via the fluorescence micelle assay. Additionally, degradation was found to be strongly dependent on PS concentration, with significantly less oxidative processes at higher PS concentrations. Iron impurities, oxygen in the vial headspaces, and the pH values of the formulations were identified as the main contributing factors to accelerate PS oxidation.

This study investigates the role of single-step silica nanofluids as additives to increase CO2 absorption in polymeric solutions for proposed oilfield applications. Using pressure decay approach, the study investigates the applicability of single-step silica nanofluids for CO2 absorption in a high pressure-high temperature (HPHT) cell. Various parameters like nanoparticle size (30-120 nm) and concentration (0.1-1 wt%) were investigated to ascertain the absorption performance of the nanofluids and optimization their application in subsurface applications as carrier fluids for CO2. The solutions under observation (deionized water and silica nanofluids) were pressurized under the desired pressure and temperature inside a stirring pot and the decline in pressure was continuously noted. To comprehensively cover the near-reservoir field conditions, the CO2 absorption was investigated in the pressure range of 5-10 MPa and at temperatures of 30-90 °C. While increasing the nanoparticle concentration (from 0.1 to 1 wt%) increased the CO2 absorption (evident by the sharper decline in pressure), increasing the nanoparticle size reduced the absorption capacity of the nanofluids as a lesser volume of decline in pressure was noted. Furthermore, increasing the temperature of the experimental investigation caused a major reduction (12-19%) in the pressure decay. However, it was also observed that higher pressure (> 7.5 MPa) was detrimental for CO2 absorption (due to its supercritical nature). Adding salt (sodium chloride, NaCl) was found to massively lower (up to 33%) while adding surfactant (sodium dodecyl sulfate, SDS) slightly increased the amount of CO2 absorption (in presence of salinity). Based on the observations of this study, the use of single-step silica nanofluids as CO2 carrier fluids is recommended for oilfield conditions where salinity is less than 4 wt%.

OBJECTIVE: The stability of emulsions requires the fast formation of viscoelastic interfaces between water and oil phases. In double emulsions, two surfactant types (hydrophilic and lipophilic) are present and two interfacial films are involved. Understanding cooperative adsorption of these surfactants and its implication on properties of water/oil/water interfacial films will enable replacing the empirical methodologies used in designing double emulsion systems with a knowledge-based approach.
UNASSIGNED: The distribution of surfactants between the water/oil interfaces was investigated using single droplet diffusion experiments and simulation of equilibrium surfactant density profiles. The stability of the interfaces against coalescence was characterized by dye transport in a leach cell and coalescence time of single droplets in a model experiment. The conformation of the surfactants at an interface was then examined via surface rheology, sum frequency generation spectroscopy, and dissipative particle dynamics simulation.
RESULTS: Two selected hydrophilic surfactants combined with a lipophilic surfactant induce very different properties at water/oil interfaces and different dye release behaviour from their corresponding double emulsions. Competitive adsorption of sodium dodecyl sulfate and lipophilic surfactant results in the improvement of encapsulation efficiency, elasticity of the interface, and resistance against coalescence due to the intercalation of surfactant alkyl chains into the oil chains.

In this work, the behavior of four different commercially available polarizing agents is investigated employing the non-ionic model surfactant 1-octanol as analyte. A relative method for the comparison of the proportion of the direct and indirect polarization transfer pathways is established, allowing a direct comparison of the polarization efficacy for different radicals and different parts of the 1-octanol molecule despite differences in radical concentration or sample amount. With this approach, it could be demonstrated that the hydrophilicity is a key factor in the way polarization is transferred from the polarizing agent to the analyte. These findings are confirmed by the determination of buildup times Tb, illustrating that the choice of polarizing agent plays an essential role in ensuring an optimal polarization transfer and therefore the maximum amount of enhancement possible for DNP enhanced NMR measurements.

In recent years, there has been increasing interest in daily-use chemical products providing a pleasant scent. The added fragrance molecules may induce microstructural transitions of surfactant aggregates, which further affect the physical and chemical properties of the products. Here, the effects of four types of aromatic alcohols (cinnamyl alcohol, phenyl ethanol, phenyl methanol and anisyl alcohol) on cetyltrimethylammonium bromide (CTAB)/KBr aggregates were studied. The combined results from rheology, dynamic light scattering, and transmission electron microscopy measurements showed that cinnamyl alcohol induced significant micellar growth, while increases in micellar growth were less obvious for the other aromatic alcohols. The changes in the interfacial molarities of water, aromatic alcohol, and bromide ions during such transitions were studied using the chemical trapping method. Transitions resulting from added cinnamyl alcohol were accompanied by significant declines in interfacial water and bromide ion molarities, and a rise in interfacial alcohol molarity. The marked decrease in interfacial water molarity was not observed in previous studies of the octanol induced formation of wormlike micelles and vesicles, indicating that a different mechanism was presented in the current system. Nuclear magnetic resonance investigation showed that π-π stacking between cinnamyl alcohols, but not cation-π interactions between alcohols and CTAB headgroups, facilitated the tight packing of alcohol molecules in CTAB aggregates and the repulsion of water from the interfacial region. The current study may provide a theoretical basis for the morphological regulation of surfactant aggregates in the presence of additives.

Surfactants adsorption onto carbonate reservoirs would cause surfactants concentrations decrease in surfactant flooding, which would decrease surfactant efficiency in practical applications of enhanced oil recovery (EOR) processes. Different surfactants could be classified as cationic surfactants, anionic surfactants, non-ionic surfactants according to the main charge, or be classified as chemical surfactant and bio-surfactant according to the surfactant origin. However, the research on different type surfactants adsorption on carbonate reservoirs surface differences was few. Therefore, five representative surfactants (CTAB, SDS, TX-100, sophorolipid, rhamonilipid) adsorption effect onto carbonate reservoirs surface was studied. Owing to the fact that the salinity and temperature in underground carbonate reservoirs were high during the EOR process, it is vital to study the salinity effect and temperature effect on surfactant adsorption. In this study, different surfactants species, temperature and salinity adsorption onto carbonate reservoirs were studied. The adsorption isotherms were fitted by Langmuir, Freundlich, Temkin and Linear models, and the first three models fitting effect were good. The results showed that cationic surfactants adsorption quantity was higher than anionic surfactants, and the non-ionic surfactants adsorption quantity was the lowest. When the temperature increased, the surfactants adsorption would decrease, because the adsorption process was exothermic process, and increasing temperature would inhibit the adsorption. The higher salinity would increase surfactants adsorption because higher salinity could compress electric double layer. In order to decrease surfactants adsorption, SiO2 nanoparticles and TiO2 nanoparticles were added to surfactants solutions, and then surfactants could adsorb onto nanoparticles surface, then the steric hindrance between surfactant molecules would increase, which could decrease surfactants adsorption. Contact angle results indicated that surfactants adsorption made the carbonate reservoir wettability alteration. In the end, surfactants (with or without SiO2 nanoparticles) adsorption onto carbonate reservoirs mechanism were studied by molecular dynamics simulation. The simulation results indicated that the surfactants molecules could adsorb onto SiO2 nanoparticles surface, and then the surfactants adsorption quantity onto carbonate rocks would decrease, which was in accordance with the experiments results.

The nose is the portal for severe acute respiratory syndrome-coronavirus-2 (SARS-CoV-2) infection, suggesting the nose as a target for topical antiviral therapies. The purpose of this study was to assess both the in vivo and in vitro efficacy of a detergent-based virucidal agent, Johnson and Johnson\'s Baby Shampoo (J&J), in SARS-CoV-2-infected subjects.
Subjects were randomized into three treatment groups: (1) twice daily nasal irrigation with J&J in hypertonic saline, (2) hypertonic saline alone, and (3) no intervention. Complementary in vitro experiments were performed in cultured human nasal epithelia. The primary outcome measure in the clinical trial was change in SARS-CoV-2 viral load over 21 days. Secondary outcomes included symptom scores and change in daily temperature. Outcome measures for in vitro studies included change in viral titers.
Seventy-two subjects completed the clinical study (n = 24 per group). Despite demonstrated safety and robust efficacy in in vitro virucidal assays, J&J irrigations had no impact on viral titers or symptom scores in treated subjects relative to controls. Similar findings were observed administering J&J to infected cultured human airway epithelia using protocols mimicking the clinical trial regimen. Additional studies of cultured human nasal epithelia demonstrated that lack of efficacy reflected pharmacokinetic failure, with the most virucidal J&J detergent components rapidly absorbed from nasal surfaces.
In this randomized clinical trial of subjects with SARS-CoV-2 infection, a topical detergent-based virucidal agent had no effect on viral load or symptom scores. Complementary in vitro studies confirmed a lack of efficacy, reflective of pharmacokinetic failure and rapid absorption from nasal surfaces.