Energetics of Interfacial Interactions of Hydrocarbon Fluids with Kerogen and Calcite Using Molecular Modeling

Understanding of the fluid–rock interactions is essential to characterize the behavior of petroleum fluids in reservoir formations. Such knowledge is difficult to obtain due to the heterogeneous nature of hydrocarbon systems. This study investigated the interactions of light oil molecules with kerogen and calcite using molecular dynamics simulations. Specifically, octane and octanthiol were used as model molecules for non-polar and polar oil compounds; a kerogen fragment molecule was employed as the building block for kerogen, the major constituent of reservoir rock organics; calcite was used as a model system for hydrophilic materials in reservoir rocks. Umbrella sampling method combined with the weighted histogram analysis method was deployed to calculate the free energy profiles of oil molecule interactions with kerogen and calcite surfaces. The effects of surface composition, oil molecular polarity, surface water, and size of the oil molecular cluster on the interfacial interactions were evaluated based on the free energy profiles. The results show that the minimal energy required to recover oil molecules significantly decreases at both kerogen and calcite surfaces if water is presented. The kerogen surface exhibits stronger binding energies with oil molecules than that of the calcite. These findings suggest that (1) polar oil compounds require more effort to be recovered from the reservoir rocks than non-polar molecules, (2) isolated oil molecules or oil clusters of a smaller size are harder to be displaced from the surfaces than a larger size of molecular clusters, and (3) the presence of water reduces the effort to recover oil at both surfaces. The results provide an energetic perspective of the interfacial interactions for the oil recovery in reservoir formations. This study demonstrates the capability of MD simulations in evaluating the energetics of the oil–rock interactions under different interface conditions, which can provide valuable implications for developing novel technologies of oil recovery

Measurement and Correlation of Solubilities of Isophthalic Acid and <i>m</i>‑Toluic Acid in Different Organic Solvents from 287.65 to 347.45 K

In this study, the solubilities of isophthalic acid (IPA) in N-methylformamide (NMFM), N-methylformanilide (NMFL), propanoic acid (PA), sulfolane, and dimethyl sulfoxide (DMSO) and m-toluic acid (m-TA) in acetone, cyclohexanone (CYC), 1-methyl-2-pyrrolidinone, NMFM, NMFL, N,N-dimethylformamide, PA, sulfolane, and DMSO were determined by the dynamic laser method at atmospheric pressure (101.2 kPa), and the solubility ratios between IPA and m-TA in different solvents were calculated. The temperature range of the experiment was between 290.15 and 348.15 K, in which the solubilities of IPA and m-TA in selected solvents were positively correlated with temperature. The maximum ratio between the mole fraction of solubilities of m-TA and IPA was in CYC and ranged from 68 to 84 for the temperature range under study. The experimental data were correlated by the Apelblat model, the Buchowski–Ksiazczak λh model, and the modified nonrandom two-liquid (NRTL) activity coefficient model

Phytotoxicological effects of phytosynthesized nanoparticles: A systematic review and meta-analysis

Nanomaterials (NMs) have become one of the most attractive new materials because of their excellent performance and application in the fields of chemistry, agriculture and medicine. However, high prices and potential pollution also limit widespread application of NMs. To prepare cheaper and widely applicable NMs, biological materials, especially plant materials, are being tested for their feasibility as the host of carbon NMs (CNMs) or the carrier of metal NMs (MNMs). This review analyzes the performance and practical applications of current plant-based NMs (PB-NMs) by meta-analysis. The results show that the particle size of PB-NMs is significantly smaller than traditional NMs. Plants improve the production, and hence potential application of NMs, resulting in not only economic advantages but also environmental suitability. At the same time, CNMs below 20 nm have significant protection and promotory effects on plants compared with larger size NMs (above 20 nm) NMs also show contrasting effects on different parts and growth stages of plants. Based on these results, plants can be used as raw materials to produce efficient, environmentally friendly and low toxicity NMs. The applicability of new nanomaterials, including their environmental effects, physicochemical properties and economic advantages, can also be preliminarily confirmed through meta-analysis. Abstract Figure Difference between PB-NMs and non PB-NMs in properties and phytotoxicity</p

Structure–activity relationship investigation of tertiary amine derivatives of cinnamic acid as acetylcholinesterase and butyrylcholinesterase inhibitors: compared with that of phenylpropionic acid, sorbic acid and hexanoic acid

<p>In the present investigation, 48 new tertiary amine derivatives of cinnamic acid, phenylpropionic acid, sorbic acid and hexanoic acid (<b>4d</b>–<b>6g</b>, <b>10d</b>–<b>12g</b>, <b>16d</b>–<b>18g</b> and <b>22d</b>–<b>24g</b>) were designed, synthesized and evaluated for the effect on AChE and BChE <i>in vitro</i>. The results revealed that the alteration of aminoalkyl types and substituted positions markedly influences the effects in inhibiting AChE. Almost of all cinnamic acid derivatives had the most potent inhibitory activity than that of other acid derivatives with the same aminoalkyl side chain. Unsaturated bond and benzene ring in cinnamic acid scaffold seems important for the inhibitory activity against AChE. Among them, compound <b>6g</b> revealed the most potent AChE inhibitory activity (IC₅₀ value: 3.64 µmol/L) and highest selectivity over BChE (ratio: 28.6). Enzyme kinetic study showed that it present a mixed-type inhibition against AChE. The molecular docking study suggested that it can bind with the catalytic site and peripheral site of AChE.</p

Injectable Fiducial Marker for Image-Guided Radiation Therapy Based on Gold Nanoparticles and a Body Temperature-Activated Gel-Forming System

Injectable fiducial markers are crucial in image-guided radiation therapy (IGRT) due to their minimally invasive operations and improved patient compliance. This study presents the development of a ready-to-use injectable fiducial marker utilizing alginate stabilized-gold nanoparticles (alg-Au NPs) and a body temperature-activated in situ gel-forming system. Gram-scale alg-Au NPs were prepared in an hour by a green microwave-induced plasma-in-liquid process (MWPLP). Sodium alginate was introduced in this process to avoid aggregation between Au NPs, which ensured their stability and injectability. The gelation behavior of alginate with divalent cations and a temperature-dependent release of calcium source (glucono-delta-lactone (GDL) and CaCO3) served as the foundation of the body temperature-activated in situ gel-forming system. The injectable fiducial marker GDL/CaCO3/alg-Au NPs could maintain a liquid state at a low temperature for a higher injectability. After injection, on the other hand, Ca2+ would be released due to the body temperature-activated hydrolysis of GDL and the subsequent reaction with CaCO3, which would initiate the gelation of alginate. The injectable fiducial marker can be therefore delivered via injection and form gel at target site to avoid marker movement or Au NPs leakage after injection. Rheological measurements demonstrate the stability and gelation behavior of GDL/CaCO3/alg-Au NPs at different temperatures. Furthermore, the injectability and imaging ability of GDL/CaCO3/alg-Au NPs were also examined. In summary, ready-to-use injectable fiducial marker GDL/CaCO3/alg-Au NPs were developed via a green and facile method for IGRT

The complete chloroplast genome sequence of <i>Myricaria wardii</i> Marquand 1929 (Tamaricaceae): a shrub species endemic to the Tibet Plateau

Myricaria wardii Marquand 1929, endemic to the Tibet Plateau, is a perennial shrub with important medicinal and ecological values. In this study, the complete chloroplast (cp) genome of M. wardii was assembled, and the phylogenetic tree was reconstructed to evaluate the phylogenetic location of the species. The results showed that the cp genome size of the M. wardii was 155,299 bp, which contained a pair of inverted repeat (IR) regions (26,150 bp), a large single copy (LSC) region (84,715 bp), and a small single copy (SSC) region (18,284 bp). The total GC content of the cp genome was 36.30%. A total of 128 genes were annotated, consisting of 83 protein-coding genes, 37 tRNA genes and 8 rRNA genes. The phylogenetic analysis showed that M. wardii was closely related to M. prostrata. This study provides useful information for the conservation of this species and the phylogenetic analysis of Tamaricaceae.</p

Image_1_Systemic Vascular Dysregulation May Be Associated With Lower Peripapillary Vessel Density in Non-glaucomatous Healthy Eyes: A Prospective Cross-Sectional Study.JPEG

Objective: To determine whether systemic vascular dysregulation (SVD) evaluated by nailfold capillaroscope and Flammer Syndrome Questionnaire (FSQ) affects retinal peripapillary microcirculation in non-glaucomatous healthy eyes at steady status.Methods: 120 healthy eyes from 63 non-glaucomatous subjects underwent Optical coherence tomography angiography (OCTA) after a rest of 30 minutes. Average retinal peripapillary capillary (RPC) vessel density (VD) and sectoral VD were automatically calculated, and peripapillary retinal nerve fiber layer thickness (RNFLT) was measured. Vasospastic diathesis was assessed using Flammer Syndrome Questionnaire (FSQ). Cold provocation test (CPT) was performed using nail-fold capillaroscope after OCTA. Positive CPT and a score of FSQ higher than 20% were necessary to determine a subject with SVD. Systemic and ocular parameters were compared between subjects with and without SVD.Results: In this study, heart rate (p = 0.042), ocular perfusion pressure (p = 0.014) and average RPC vessel density (p = 0.046) was significantly different between subjects with and without SVD determined by the combination of CPT and FSQ. Generalized estimation equation (GEE) showed lower VD was significantly associated with longer axial length (β = −0.352, p = 0.001), thinner peripapillary retinal nerve fiber layer thickness (RNFLT) (β = 0.296, p Conclusion: In subjects with SVD and non-glaucomatous healthy eyes, lower RPC vessel density in the superotemporal sector was observed. SVD determined by CPT and FSQ was significantly associated with attenuated retinal peripapillary microcirculation. Studies on ocular diseases relevant to vasospasms should consider the effects of SVD on the retinal peripapillary capillaries.</p

Additional file 1 of ALDH2 mitigates LPS-induced cardiac dysfunction, inflammation, and apoptosis through the cGAS/STING pathway

Additional file 1. Figure S1. Dose screening of LPS, Alda-1, and daidzin in H9C2 cells. Figure S2. Alda-1 can reverse the infiltration of neutrophils in myocardial tissue after LPS stimulation. Figure S3. Alda-1 was injected intraperitoneally to detect liver and renal toxicity at 7 and 14 days. Supplementary Table 1. The details of the drugs and related reagents used in this study are presented in Table 1

Additional file 1 of Measuring the continuing care needs of inpatients in rural China

Supplementary Material

Dytiscus lapponicus-Inspired Structure with High Adhesion in Dry and Underwater Environments

The epidermal adhesive structure of many animals generates reliable adhesion on their engaged surfaces. However, current bio-inspired adhesion structures are difficult to function well in dry and underwater environments simultaneously. Interestingly, the male Dytiscus lapponicus attaches firmly to the rough shell of the female D. lapponicus in both dry and underwater conditions owing to the adhesive setae of its forelegs, and to the best of our knowledge, designing adhesive structures on multienvironments has never been reported. Here, a D. lapponicus-inspired adhesion structure (DIAS) is proposed and fabricated using double-exposure-fill molding technology accompanied with the material curing shrinkage, in which different structural features could be achieved by varying curing shrinkage ratios, elastic moduli, and back exposure time. The DIAS offered high, reversible, and repeatable strength in dry and underwater conditions with values of 205 and 133 kPa, respectively. By comparing the adhesion properties of different shapes via testing experiments and numerical analysis, a structural feature with an inclination of 15° was found to be optimal. Finally, the potential application of the DIAS in flexible electronic smart skin-attachable devices was demonstrated on a pig skin, paving the way for further bio-inspired adhesive designs for both dry and wet scenarios