Effect of different levels of single cell protein and probiotic microorganisms on performance, immunological responses, and intestinal histology in laying hens.

An experiment was conducted to evaluate the effects of single-cell protein (SCP), as a valuable by-product and substitute for soybean meal, and multistrain probiotics on the performance, blood biochemistry, intestinal histomorphology, ileal microbiota, and immune responses in laying hens. Leghorn laying hens were randomly assigned to nine experimental treatments with eight replicates of five birds each. Dietary treatments consisted of three levels of replacement of soybean meal with SCP (0.0%, 30%, and 60%) and three levels of probiotics (0.0, 50, 100 mg/kg) offered through 70 days of main recording. The result indicated that replacing 30% soybean meal with SCP in the diet significantly increased the eggshell weight, thickness, and strength; however, hens receiving 60% SCP replacement showed lower productive performance. During the second 35-d trial, hens receiving at least 50 mg/kg probiotics produced higher eggshell weight, thickness, and strength than the control hens. Remarkable lower levels of serum cholesterol content were observed in the SCP and probiotic-supplemented diets. The significant reduction in the ileal pH, Escherichia coli and Clostridium spp. enumerations and a remarkable increase in Lactobacillus count was observed after feeding incremental levels of probiotics. The highest villus height to crypt depth ratio, antibody titer against sheep red blood cells (in secondary response) and Newcastle disease vaccine, as well as egg production and egg mass, were found in the hens that received 30% SCP replacement in combination with 50 or 100 mg/kg probiotic (SCP × Probiotic). The present study concluded that feeding SCP, as a cheap protein alternative source, along with probiotics while reducing production costs can support productive performance via modulating the intestinal microbiomes and health indices and fortifying the immune system in laying hens.

Formation of electron traps in semiconducting polymers via a slow triple-encounter between trap precursor particles.

Already in 2012, Blom et al. reported (Nature Materials 2012, 11, 882) in semiconducting polymers on a general electron-trap density of ≈3 × 1017 cm-3, centered at an energy of ≈3.6 eV below vacuum. It was suggested that traps have an extrinsic origin, with the water-oxygen complex [2(H2O)-O2] as a possible candidate, based on its electron affinity. However, further evidence is lacking and the origin of universal electron traps remained elusive. Here, in polymer diodes, the temperature-dependence of reversible electron traps is investigated that develop under bias stress slowly over minutes to a density of 2 × 1017 cm-3, centered at an energy of 3.6 eV below vacuum. The trap build-up dynamics follows a 3rd-order kinetics, in line with that traps form via an encounter between three diffusing precursor particles. The accordance between universal and slowly evolving traps suggests that general electron traps in semiconducting polymers form via a triple-encounter process between oxygen and water molecules that form the suggested [2(H2O)-O2] complex as the trap origin.

Formation of universal electron traps in polymer light-emitting diodes is a dynamic process that occurs via a slow triple-encounter between trap precursor species, with the water-oxygen [2(H₂O)-O₂] complex as a likely candidate.

Fertility detection of unincubated chicken eggs by hyperspectral transmission imaging in the Vis-SWNIR region.

Detection of infertile eggs prior to incubation can lead to an increase in the hatchability rate and prevent the wastage of billions of non-fertile eggs ended up by failed incubation. In this study, the feasibility of a line-scan hyperspectral imaging system in the visible and short-wavelength near-infrared region was assessed for early detection of non-fertile eggs on day 0 before incubation. A total of 227 white-shell eggs including 131 fertile and 96 infertile eggs were collected from a flock with similar conditions in terms of hen age, feeding, and management. Hyperspectral images of eggs were captured on day 0 before incubation in a transmittance mode of illumination and then the eggs were incubated in a commercial incubator. The edge detection method was used to segment the egg, including both the white and yolk, from the background, and the image spectral information was extracted from the egg region. After applying various pretreatment methods, different classifiers including soft independent modeling of class analogy (SIMCA), linear discriminant analysis (LDA), quadratic discriminant analysis (QDA), and artificial neural networks (ANN) classifiers were utilized to extract the predictive models. Following the acceptable results of SIMCA analysis accomplished by 1st derivative pretreatment (accuracy of 86.67%), the discrimination power plot was used to select the most informative wavebands. The results showed that by using fewer variables in effective wavebands better performance (precision and accuracy of 92.59% and 93.33%, respectively) could be obtained in comparison with the ANN classifier based on the whole spectral data (precision and accuracy of 89.29% and 91.11%, respectively). This study revealed the potential application of hyperspectral transmittance imaging in the Vis-SWNIR region to discern the fertile and infertile eggs before starting the incubation process.

Prognostic value of red blood cell distribution width and D-Dimer in diffuse large B-cell lymphoma: Systematic review and meta-analysis.

BACKGROUND: The significant role of red blood cell distribution width (RDW) and D-Dimer as prognostic factors in patients with some blood malignancies has been reported recently. AIM: We designed and performed a meta-analysis to investigate the prognostic roles of RDW and D-Dimer in subjects with diffuse large B-cell lymphoma (DLBCL). MATERIALS AND METHODS: We systematically reviewed PubMed-Medline, SCOPUS, EMBASE, Web of Science Core Collection, and Google Scholar up to the present to look for publications on prognostic effects of RDW and D-Dimer in DLBCL patients. For investigation of the associations between RDW and D-Dimer with the overall survival (OS) and progression-free survival (PFS) of the DLBCL cases, hazard ratio (HR) with 95% confidence intervals (CIs) was used. RESULTS: We included 13 eligible studies in the present meta-analysis. The results of pooled analysis showed that increased levels of RDW was related to poor OS (HR = 2.01, 95% CI: 1.62-2.48, p value <.01, I2 = 0%) and poor PFS (HR = 1.52, 95% CI: 1.24-1.85, p value <.01, I2 = 16%) among the DLBCL patients. Similarly, a significant relationship was found between increased D-Dimer and poor OS (HR = 2.30, 95% CI: 1.03-5.14, p value <.05, I2 = 95%) of the DLBCL patients as well. In addition, there was no significant heterogeneity in OS (p value H = 0.65) and PFS (p value H = 0.31) related to RDW among studies included in the meta-analysis. CONCLUSION: Our finding clearly confirmed that elevated RDW levels and D-Dimer were associated with adverse OS and PFS in DLBCL.

Effects of bacteriophage on Salmonella Enteritidis infection in broilers.

Bacteriophages (BP) are viruses that can infect bacteria. The present study evaluated the effect of BP on Salmonella infected broilers. A number of 150 day-old broilers were used in a completely randomized design with five treatments that included: (1) basal diet from day 0 to 28; (2) basal diet + 0.3 g/kg of colistin from day 0 to 28; (3) basal diet from day 1 to 13, and basal diet + 0.4 g/kg of colistin from day 14 to 28; (4) basal diet + 1 g/kg of BP from day 0 to 28; (5) basal diet + 1.5 g/kg of BP from day 0 to 28. On day 13, 15 chickens from each treatment were challenged by Salmonella Enteritidis (SE), while fifteen from each treatment were not; instead, they were kept in the same cage with the challenged chickens (exposed chickens). At 7 and 14 days post-challenge, the number of SE and coliform bacteria in the cecum and liver of colistin and BP-fed birds was lower than the control treatment. In exposed and challenged chickens, the height and surface area of villus were greater in the BP and colistin-supplemented groups. Serum concentrations of aspartate aminotransferase and alanine transaminase were greater, while serum albumin and triglycerides concentrations were lower in the control treatment. The liver of the challenged chickens had more pathological lesions than exposed birds. BP significantly decreased PPARγ gene expression in exposed chickens. In the challenged and exposed chickens, TLR4 gene expression was lower in BP and colistin-treated birds as compared to the control. In conclusion, adding BP to the diet from the day of age prevents the spread of Salmonella.

Organic Acid-Based Chelate Trace Mineral Supplement Improves Broiler Performance, Bone Composition, Immune Responses, and Blood Parameters.

Organic acid-based trace minerals are known to have more bioavailability, possibly due to fewer antagonism reactions in the lumen. A 42-day study was conducted to assess the supplementation of manganese (Mn), zinc (Zn), selenium (Se), iron (Fe), and copper (Cu) from different sources. To that end, a total of 1248-day-old As-hatched Arbor Acres chickens were examined for performance, histology, bone integrity, and plasma biochemical parameters. Experimental groups were as follows: basal diet supplying 50, 75, 100, and 120% of trace mineral requirements using an inorganic trace mineral supplement (ITM50, ITM75, ITM100, ITM120); basal diet supplying 33, 66, and 100% of trace mineral requirements using an organic acid-based trace mineral supplement (OAT33, OAT66, OAT100); plus a basal diet supplying 100% of trace mineral requirements using an amino acid-based chelated trace mineral supplement (ATM100%) as control positive. According to results, birds' fed OAT66 had the highest (P < 0.05) average daily body weight gain (ADG), average daily feed intake (ADFI), and lower feed conversion ratio (FCR). Feeding OAT66 increased (P < 0.05) villus length to crypt depth ratio, compared to OAT33 and ITM100 by 26% and 19%, respectively. The relative weight of the bursa enhanced by 22% in birds' receiving OAT supplement, compared to those received ITM supplement (P < 0.05). The plasma uric acid was reduced by 42% (P < 0.001) in birds fed with OAT66 and OAT100 when compared to those fed ITM50. Overall, our results indicated that the same performance could be achieved by using lower levels of organic trace minerals.

Effects of bacteriophage supplement on the growth performance, microbial population, and PGC-1α and TLR4 gene expressions of broiler chickens.

Bacteriophages (BP) are viruses that invade bacteria and propagate inside them, leading to the lysis of the bacterial cells. The aim of this study was to investigate the effect of adding BP to the broiler's diet and its effect on the performance, morphology and bacterial population of the gut, some immune responses and expression of some intestinal genes. Accordingly, dietary treatments were as follows: basal diet (control), and control + 0.3 g/kg colistin or 0.5, 1 and 1.5 g BP/kg of diet. BP increased the body weight gain and reduced the feed conversion ratio (FCR), as compared to the colistin treatment, in the finisher and overall period (P < 0.05). European efficiency factor was significantly higher in 1.5 g BP-fed birds, as compared to the control and colistin treatments. meanwhile, bacteriophage and colistin-fed birds had higher Lactobacillus and lowered coliform bacteria counts, as compared to the control treatment (P < 0.05). Cecal concentrations of propionate in the 1.5 g BP-fed birds were higher than those in the control treatment (P < 0.05). BP-fed birds had a significantly increased villus height to crypt depth ratio, as compared to the control treatment. BP increased the serum concentrations of the total antibody, immunoglobulin (Ig) M, and IgG, as compared to the control treatment (P < 0.05). In the ileum, the expression of the Peroxisome proliferator-activated receptor gamma coactivator 1-alpha (PGC-1α) gene was decreased by dietary BP supplementation (P < 0.05). Furthermore, Toll-like receptor 4 (TLR4) gene expression was down-regulated in the BP-fed birds, whereas Interleukin 10 (IL-10) gene expression was up-regulated (P < 0.05). Overall, the use of BP may be a promising alternative to growth-promoting antibiotics in broilers by altering the gastrointestinal tract microbiota, enhancing immunological responses and improving the gut's morphology.

Zinc Oxide Nanoparticles Enhance Drought Tolerance in Wheat via Physio-Biochemical Changes and Stress Genes Expression.

Objectives: This study was performed to investigate the expression analysis of genes involved in drought tolerance and the use of zinc oxide nanoparticles (ZnO NPs) to mitigate the undesirable effects of drought stress in wheat. Materials and Methods: A factorial experiment based on completely randomized design (CRD) was performed with three replicates. The experiment was carried out in the greenhouse of Mohaghegh Ardabili University, Ardabil, Iran in 2017. The factorial combination of stress levels of water supply (including 85%, 60%, and 35% field capacity) and ZnO NPs (0, 0.5, and 1.0 g. L-1) were used on three wheat cultivars (Mihan, Heidari, and Gascogne). Three days after spraying the ZnO NPs in the three-leaf stage, drought stress was applied for ten days and physio-biochemical traits and gene expression of wheat cultivars were investigated. The expression of Wdhn13, DREB2, P5CS, and CAT1 genes in leaves were analyzed by real-time polymerase chain reaction (PCR). Results: Generally, drought stress significantly enhanced total protein and lysine, soluble sugars, chlorophyll, carotenoid contents, antioxidant enzymes activities, and proline accumulation in plants treated with ZnO NPs. Moreover, the ZnO NPs increased the expression of the genes involved in proline biosynthesis (i.e., P5CS), catalase activity (i.e., CAT1), and dehydration-responsive genes DREB2 and Wdhn13, which are known as drought-tolerance parameters. Conclusions: According to our results, ZnO NP-treated wheat induced drought-tolerance genes and effectively facilitated deficiency tolerance. Therefore, under drought stress, we recommend spraying bread wheat with ZnO NPs (1 g. L-1) in the growing season, which can improve wheat grain yield under dry conditions.

DELAY OF GERMINATION 1 (DOG1) regulates dormancy in dimorphic seeds of Xanthium strumarium.

Seed dormancy ensures plant survival but many mechanisms remain unclear. A high-throughput RNA-seq analysis investigated the mechanisms involved in the establishment of dormancy in dimorphic seeds of Xanthium strumarium (L.) developing in one single burr. Results showed that DOG1 , the main dormancy gene in Arabidopsis thaliana L., was over-represented in the dormant seed leading to the formation of two seeds with different cell wall properties. Less expression of DME /EMB1649 , UBP26 , EMF2, MOM, SNL2, and AGO4 in the non-dormant seed was observed, which function in the chromatin remodelling of dormancy-associated genes through DNA methylation. However, higher levels of ATXR7 /SDG25, ELF6 , and JMJ16/PKDM7D in the non-dormant seed that act at the level of histone demethylation and activate germination were found. Dramatically lower expression in the splicing factors SUA, PWI , and FY in non-dormant seed may indicate that variation in RNA splicing for ABA sensitivity and transcriptional elongation control of DOG1 is of importance for inducing seed dormancy. Seed size and germination may be influenced by respiratory factors, and alterations in ABA content and auxin distribution and responses. TOR (a serine/threonine-protein kinase) is likely at the centre of a regulatory hub controlling seed metabolism, maturation, and germination. Over-representation of the respiration-associated genes (ACO3 , PEPC3 , and D2HGDH ) was detected in non-dormant seed, suggesting differential energy supplies in the two seeds. Degradation of ABA biosynthesis and/or proper auxin signalling in the large seed may control germinability, and suppression of endoreduplication in the small seed may be a mechanism for cell differentiation and cell size determination.

On Inflow to a Tunnel in a Fractured Double-Porosity Aquifer.

Inflow to a tunnel is a great public concern and is closely related to groundwater hydrology, geotechnical engineering, and mining engineering, among other disciplines. Rapid computation of inflow to a tunnel provides a timely means for quickly assessing the inflow discharge, thus is critical for safe operation of tunnels. Dewatering of tunnels is another engineering practice that should be planned. In this study, an analytical solution of the inflow to a tunnel in a fractured unconfined aquifer is obtained. The solution takes into account either the spherical or slab-shaped matrix block and the unsteady state interporosity flow. The instantaneous drainage water table and anisotropic hydraulic conductivities of the fractures network are also considered. Both uniform flux and uniform head boundary condition are considered to simulate the constant head boundary condition in the tunnel. The effects of the hydraulic parameters of the fractured aquifer on the inflow variation of the tunnel are explored. The application of the presented solution to obtain the optimum location and discharge of the well to minimize the inflow to a tunnel is illustrated.

The Effect of Different Levels of Dietary Magnesium on Eggshell Quality and Laying Hen's Performance.

This study aimed to investigate the effects of different levels of dietary magnesium (Mg) on eggshell quality and laying hen's performance. Four dietary treatments including a commercial-type basal diet containing 3.19 g/kg Mg and three additional diets supplemented with 2, 4, or 6 g/kg magnesium oxide (MgO) to provide 4.03, 4.87, or 5.71 g/kg Mg were used in a completely randomized design. A total of 120 Bovans White layers at the age of 35 weeks were fed with dietary treatments for 8 weeks. Results indicated that increasing concentrations of Mg in the diets significantly increased hen-day egg production and feed intake (P < 0.05). Dietary Mg supplementation had no effect on egg weight, feed conversion ratio, and average daily weight gain. Eggshell weight, thickness, and strength were significantly increased by adding Mg to the diets (P < 0.05). Dietary treatments significantly increased yolk weight (P < 0.05) but decreased yolk color (P < 0.05). Albumen weight, Haugh unit, yolk shape, and egg shape index were similar among the dietary treatments. Eggshell Mg content (g/kg of dry matter) was significantly increased by the inclusion of Mg in the diets. In conclusion, the results of this study indicated that supplementation of Mg up to 5.71 g/kg diet improved eggshell quality and laying hen's performance.

Greenhouse evaluation of branching, leaf yield and biochemical compositions of Stevia rebaudiana Bertoni to decapitation and foliar application of abscisic acid and fluridone.

Stevia is a herbaceous plant containing non-sugar sweeteners that could be regarded as a successor to sugar for diabetics. However, there are some problems with the cultivation of stevia, especially in the greenhouse, including unbranching and low sweetening agents. To overcome this issue, an experiment was designed to increase not only the branching and leaf production but also the sweetness. Therefore, a novel strategy using abscisic acid (0, 50, 100, 150 µM), its inhibitor, i.e. fluridone (0, 50, 100, 150 µM) and decapitation of plant apical meristems was applied. Results showed that when stevia was decapitated, dormant buds responded to the application of abscisic acid and fluridone. Under these conditions, axillary buds were developed to branches. As well leaf, total dry weight, soluble sugars and steviol glycosides (SGs) were significantly increased. In addition, the interaction of abscisic acid (50 and 100 µM) and fluridone (50 µM) had the highest positive effects on plant growth and steviol glycosides production rather than their sole applications. Results also indicated that decapitation removed a terminal dominance over a limited period of time and the terminal dominance was re-established with the growth of the terminal branches, whereas the influence of 50 µM fluridone on stevia was long term and the number of shoots was greater. Since stevia is a costly sweetener, the results of this study could be used in greenhouses, where the cultivation of stevia seems to be reasonable in terms of economic aspects.

Safflower (Carthamus tinctorius) Biochemical Properties, Yield, and Oil Content Affected by 24-Epibrassinosteroid and Genotype under Drought Stress.

The steroid hormones, including brassinosteroids, regulate plant growth under stress. It is hypothesized that 24-epibrassinosteroids (24-EBR) can affect safflower (Carthamus tinctorius) biochemical properties, crop yield, and oil content under drought stress. The objective of our study was to determine the response of three safflower genotypes (Goldasht, Faraman, and Sina) to exogenous 24-EBR (0 and 10-7 M) under drought stress, including 85, 65, and 45% of field capacity in 2015. Stress decreased chlorophyll-a, chlorophyll-b, total chlorophyll, carotenoid, relative water content (RWC), seed yield, and oil percentage. The activities of superoxide dismutase (SOD), catalase (CAT), polyphenol oxidase (PPO), and proline contents increased in response to either drought stress or 24-EBR. Genotypes behaved significantly different under stress. 24-EBR significantly increased plant chlorophyll contents and oil percentage, and it significantly reduced the malondialdehyde (MDA) content via increasing the proline and carotenoid contents under stress. 24-EBR can increase safflower oil and seed yield under drought stress.

The Effect of Ferrous Nano-oxide Particles on Physiological Traits and Nutritional Compounds of Soybean ( Glycine max L) Seed

ABSTRACT Soybean (Glycine max L.) seed contains amounts of protein, lipid, carbohydrate and mineral elements, which protein and lipid have been known as a main part for soybean's trade value. In this study, in order to investigate the effect of ferrous nano-oxide particles on nutritional compounds of soybean seed, an experiment with 5 treatments and 3 replications was conducted as a randomized complete block design. Treatments were 5 concentrations of ferrous nano-oxide particles including 0, 0.25, 0.5, 0.75 and 1 g L-1 which were sprayed 3 times at 4 and 8 leaves stage and pod initiation. Lipid and protein contents, fatty acids profile, some of mineral elements such as Fe, Mg, Ca and P, chlorophyll a, b and total chlorophyll content were determined. Results showed that solution containing ferrous nano-oxide particles had significant effect on nutritional compounds of soybean seed (P<0.01) compared to control. The highest content of lipid and protein (25.4 and %33.8, respectively) observed by applying 0.75 g L-1 of ferrous nano-oxide and the lowest content was also in control. Changes in the trends of fatty acids profile (palmitic, oleic, linoleic and linolenic acids), some of mineral elements (Fe, Mg, Ca and P) and chlorophyll contents were similar to lipid and protein levels which by increasing in concentration of ferrous nano-oxide from 0 to 0.75 g L-1 all measured parameters also increased, but reduction in all parameters was observed in concentration from 0.75 to 1 g L-1. In conclusion, application of 0.75 to 1 g L-1 ferrous nano-oxide had the best effect on the nutrient composition of soybean seed.

The Effect of Ferrous Nano-oxide Particles on Physiological Traits and Nutritional Compounds of Soybean ( Glycine max L.) Seed.

Soybean (Glycine max L.) seed contains amounts of protein, lipid, carbohydrate and mineral elements, which protein and lipid have been known as a main part for soybean's trade value. In this study, in order to investigate the effect of ferrous nano-oxide particles on nutritional compounds of soybean seed, an experiment with 5 treatments and 3 replications was conducted as a randomized complete block design. Treatments were 5 concentrations of ferrous nano-oxide particles including 0, 0.25, 0.5, 0.75 and 1 g L-1 which were sprayed 3 times at 4 and 8 leaves stage and pod initiation. Lipid and protein contents, fatty acids profile, some of mineral elements such as Fe, Mg, Ca and P, chlorophyll a, b and total chlorophyll content were determined. Results showed that solution containing ferrous nano-oxide particles had significant effect on nutritional compounds of soybean seed (P<0.01) compared to control. The highest content of lipid and protein (25.4 and %33.8, respectively) observed by applying 0.75 g L-1 of ferrous nano-oxide and the lowest content was also in control. Changes in the trends of fatty acids profile (palmitic, oleic, linoleic and linolenic acids), some of mineral elements (Fe, Mg, Ca and P) and chlorophyll contents were similar to lipid and protein levels which by increasing in concentration of ferrous nano-oxide from 0 to 0.75 g L-1 all measured parameters also increased, but reduction in all parameters was observed in concentration from 0.75 to 1 g L-1. In conclusion, application of 0.75 to 1 g L-1 ferrous nano-oxide had the best effect on the nutrient composition of soybean seed.

Atomistic Molecular Dynamics Simulations of Crude Oil/Brine Displacement in Calcite Mesopores.

Unconventional reservoirs such as hydrocarbon-bearing shale formations and ultratight carbonates generate a large fraction of oil and gas production in North America. The characteristic feature of these reservoirs is their nanoscale porosity that provides significant surface areas between the pore walls and the occupying fluids. To better assess hydrocarbon recovery from these formations, it is crucial to develop an improved insight into the effects of wall-fluid interactions on the interfacial phenomena in these nanoscale confinements. One of the important properties that controls the displacement of fluids inside the pores is the threshold capillary pressure. In this study, we present the results of an integrated series of large-scale molecular dynamics (MD) simulations performed to investigate the effects of wall-fluid interactions on the threshold capillary pressures of oil-water/brine displacements in a calcite nanopore with a square cross section. Fully atomistic models are utilized to represent crude oil, brine, and calcite in order to accommodate electrostatic interactions and H-bonding between the polar molecules and the calcite surface. To this end, we create mixtures of various polar and nonpolar organic molecules to better represent the crude oil. The interfacial tension between oil and water/brine and their contact angle on calcite surface are simulated. We study the effects of oil composition, water salinity, and temperature and pressure conditions on these properties. The threshold capillary pressure values are also obtained from the MD simulations for the calcite nanopore. We then compare the MD results against those generated using the Mayer-Stowe-Princen (MSP) method and explain the differences.

Molecular Dynamics Simulations of CO2/Water/Quartz Interfacial Properties: Impact of CO2 Dissolution in Water.

The safe trapping of carbon dioxide (CO2) in deep saline aquifers is one of the major concerns of CO2 sequestration. The amount of capillary trapping is dominated by the capillary pressure of water and CO2 inside the reservoir, which in turn is controlled by the interfacial tension (IFT) and the contact angle (CA) of CO2/water/rock systems. The measurement of IFT and CA could be very challenging at reservoir conditions, especially in the presence of toxic cocontaminants. Thus, the ability to accurately predict these interfacial properties at reservoir conditions is very advantageous. Although the majority of existing molecular dynamics (MD) studies of CO2/water/mineral systems were able to capture the trends in IFT and CA variations with pressure and temperature, their predictions often deviated from experimental data, possibly due to erroneous models and/or overlooked chemical reactions. The objective of this study was to improve the MD predictions of IFT and CA of CO2/water/quartz systems at various pressure and temperature conditions by (i) considering the chemical reactions between CO2 and water and (ii) using a new molecular model for α-quartz surface. The results showed that the presence of carbonic acid at the CO2/water interface improved the predictions of IFT, especially at low temperature and high pressure where more CO2 dissolution occurs. On the other hand, the effect on CA was minor. The slight decrease in CA observed across the pressure range investigated could be attributed to an increase in the total number of H-bonds between fluid molecules and quartz surface.

Role of ion-pair interactions on asphaltene stabilization by alkylbenzenesulfonic acids.

The dispersion of asphaltenes by dodecylbenzenesulfonic acid (DBSA) has been the subject of several studies in the past. However, it is unclear how these interactions affect the structure of asphaltenes and why asphaltene aggregates are larger in the presence of ionic DBSA. The main goal of this study was to address these points using a combination of high-resolution transmission electron microscopy (HRTEM) and molecular dynamics (MD) simulations. Another objective was to compare ionic DBSA (i.e., dodecylbenzenesulfonate or DBS(-)) to nonionic amphiphiles such as alkylphenols. A striking similarity between dodecylbenzenesulfonate and alkylphenols was that both favored the formation of filamentary rather than globular asphaltene flocculates. However the mechanism by which those filaments formed was very different. Two strong electrostatic interactions between DBSA and asphaltenes were found: (i) those between protonated asphaltenes (i.e., AH(+)) and DBS(-) molecules, which were fifteen times stronger than asphaltene-alkylphenol interactions, and (ii) those between two asphaltene-dispersant pairs (i.e., AH(+)-DBS(-) ion pairs), which did not exist with alkylphenols. These interactions promoted the formation of large and compact asphaltene flocculates, as compared to small and loose ones formed without DBSA. Flocculates with DBSA could further bind to each other through ion-pair interactions. The binding occurred in series (generating long filaments) or in parallel (generating lateral ramifications). However the series configuration was energetically favored due to less steric effects generated by the side aliphatic chains of asphaltenes and DBSA.

Molecular dynamics of wetting layer formation and forced water invasion in angular nanopores with mixed wettability.

The depletion of conventional hydrocarbon reservoirs has prompted the oil and gas industry to search for unconventional resources such as shale gas/oil reservoirs. In shale rocks, considerable amounts of hydrocarbon reside in nanoscale pore spaces. As a result, understanding the multiphase flow of wetting and non-wetting phases in nanopores is important to improve oil and gas recovery from these formations. This study was designed to investigate the threshold capillary pressure of oil and water displacements in a capillary dominated regime inside nanoscale pores using nonequilibrium molecular dynamics (NEMD) simulations. The pores have the same cross-sectional area and volume but different cross-sectional shapes. Oil and water particles were represented with a coarse grained model and the NEMD simulations were conducted by assigning external pressure on an impermeable piston. Threshold capillary pressures were determined for the drainage process (water replaced by oil) in different pores. The molecular dynamics results are in close agreements with calculations using the Mayer-Stowe-Princen (MS-P) method which has been developed on the premise of energy balance in thermodynamic equilibrium. After the drainage simulations, a change in wall particles' wettability from water-wet to oil-wet was implemented based on the final configuration of oil and water inside the pore. Waterflooding simulations were then carried out at the threshold capillary pressure. The results show that the oil layer formed between water in the corner and in the center of the pore is not stable and collapses as the simulation continues. This is in line with the predictions from the MS-P method.

Asphaltene aggregation and impact of alkylphenols.

The main objective of this study was to provide novel insights into the mechanism of asphaltene aggregation in toluene/heptane (Heptol) solutions and the effect of alkylphenols on asphaltene dispersion through the integration of advanced experimental and modeling methods. High-resolution transmission electron microscope (HRTEM) images revealed that the onset of asphaltene flocculation occurs near a toluene/heptane volume ratio of 70:30 and that flocculates are well below 1 µm in size. To assess the impact of alkylphenols on asphaltene aggregation, octylphenol (OP) and dodecylphenol (DP) were evaluated by impedance analysis based on their ability to delay the precipitation onset and to reduce the size of nonflocculated asphaltene aggregates in 80:20 toluene/heptane solutions. Although a longer dispersant chain length did not affect the precipitation onset, it reduced the size of the aggregates. Molecular dynamics simulations were then performed to understand the mechanism of interaction between a model asphaltene and OP in heptane. OP molecules saturated the H-bonding sites of asphaltenes and prevented them from interacting laterally between themselves. This explained why OP favored the formation of flocculates with filamentary rather than globular structures, which were clearly observed by HRTEM. Although OP proved to be an effective dispersant, its effectiveness was hindered by its self-association and the fact that it interacted at the periphery of asphaltenes, leaving their aromatic cores uncovered.