Arrangement Of Charges Research Articles

Cooperation of rhamnolipid and thermophilic bacteria modifies proteinic structure, microbial community, and metabolic traits for efficient solubilization and acidogenesis of mariculture solid wastes

Anaerobic fermentation combined with thermophilic bacteria (TB) pretreatment is a promising method to realize effective waste management and carbon resource recovery. However, undesirable properties of high-strength mariculture solid wastes (MSW) such as high solids concentration, excessive salinity and poor bioavailability limited the overall solubilization and acidogenic efficiency. This study innovatively introduced rhamnolipid (RL) to alleviate this adverse effect, and unveiled its cooperation with TB on enhancing organic matter dissolution and volatile fatty acids (VFAs) production. The results showed that VFAs yield from pretreated MSW was improved by 9.4-15.1 folds with enriched acetate (81.4%-94.4%) in the TB+RL groups. The co-pretreatment of RL and TB disintegrated substrate structure for efficient release of electron shuttles and biodegradable organics. This was because introducing RL reconstructed solid-liquid interfacial charge and molecular arrangement, improved thermophilic enzyme activity, and reduced apoptosis and necrosis cells of TB. Substrate bioavailability was further improved with proteinic structure shifted from α-helix and β-sheet to random coil and aggregated strands, and amide II and carboxyl groups interacted with RL molecules. These changes induced the selective enrichment of hydrolytic and acidogenic bacteria, and the upregulated expression of encoding genes responsible for transmembrane transport, protein hydrolysis, carbohydrate metabolism and acetate biosynthesis. This study provides a new strategy to overcome the bottlenecks of acidogenesis from high-strengthen organic wastes and deciphers the underlying mechanism.

Quantification of the Influence of Charge Variations on the Flow Behavior of Sheet Molding Compounds.

Using a newly developed flow test bench, several charge configurations were analyzed to quantify the influence of the charge configuration in the mold in sheet molding compound (SMC) manufacturing. A test bench was developed to satisfy the industrial needs for the incoming goods inspection as well as the need for the flow characterization of rheological models in the simulation. The test setup has a cylindrical opening for the charge placement, from where the material is pressed into a thin flow channel, forcing the material to reorient. A comparison was performed by juxtaposing the resulting compression pressure recorded during the process. The charge for this test series, placed into the cylindrical opening, has two basal configurations, one consisting of a stack of disks, and the second in a rectangular sheet rolled up into a spiral. Six charge variations were tested in total. The amount of material, the batch, the layering and the production direction of the sheet proved to have a significant influence on the necessary compression pressure. Guidelines about the recommended charge configurations could be derived for optimized production settings, such as a reduction in the compression pressure and modifications to the charge.

Bayesian optimization for battery electric vehicle charging station placement by agent-based demand simulation

The optimal placement of electric vehicle charging infrastructure (EVCI) is critical for meeting the charging demand of battery electric vehicles (BEVs). However, the questions of how to coordinate the stochastic charging demand and placement of charging infrastructure in an economically effective way and how to solve such a problem on a large real-world scale remain unanswered. This study addresses these questions by developing an agent-based charging station placement model (ACPM) that incorporates demand uncertainty by simulating the behaviors of BEV users. A solution algorithm based on random embedding Bayesian optimization (REMBO) is proposed and shown to significantly improve computational efficiency and solve the ACPM on a large real-world scale. The model and algorithm are applied to a case study of the Atlanta metropolitan area. In the study, the algorithm finds an optimal placement using only 2% of the runtime of existing benchmark methods. This enables the use of the algorithm on a more complex, real-world scale. Results from the case study indicate that the optimal placement of EVCI uses level-2 and direct-current fast charging (DCFC) roughly equally and distributes these relatively evenly throughout the region. This optimal EVCI placement has significant economic benefits because it can improve the expected net present value (NPV) by 50% to 100% relative to common benchmark charging placement practices, such as placing the EVCI uniform randomly or weighted by the number of parked vehicles. Finally, a sensitivity analysis demonstrates that factors such as the size of the BEV market, charging preferences, and charging price are shown to have significant impacts on the optimal placement and profitability of an EVCI project.

Breach diameter prediction of reinforced concrete wall under contact/near-contact explosives using deep neural network

In recent years, the use of Machine Learning (ML) has been expanded to several engineering fields with applications in structural engineering. Deep Neural Network (DNN) models have been widely implemented to predict the response of structural systems under conventional loading. The accuracy of these DNN models relies on the size of the dataset used, which can vary from hundreds to thousands of data points, typically formed by images, test data, and/or finite element models built for a specific environment. Such dependency becomes a limitation when DNN models are intended to be used in blast analysis and/or design, as data are typically scarce or restricted. This paper introduces the implementation of an ML/DNN model for the prediction of breach diameter of a reinforced concrete target subjected to contact and near-contact explosions. The DNN model predicts the breach diameter using experimentally collected concrete breach data. The DNN model considers several parameters related to the charge (e.g., type, geometry, orientation, casement properties) and wall target (e.g., material properties, geometry, reinforcement, fiber content), as well as proximity between the target and explosive. It was found that charge geometry, charge placement type, target thickness, scaled distance, and fiber content in the mix were important features affecting the breach diameter prediction.

Rapid profiling rock mass quality underneath tunnel face for Sichuan-Xizang Railway

The Sichuan-Xizang Railway is a global challenge, surpassing other known railway projects in terms of geological and topographical complexity. This paper presents an approach for rapidly profiling rock mass quality underneath tunnel face for the ongoing construction of the Sichuan-Xizang Railway. It adopts the time-series method and carries out the quantitative analysis of the rock mass quality using the depth-series measurement-while-drilling (MWD) data associated with drilling of blastholes. A tunnel face with 15 blastholes is examined for illustration. The results include identification of the boundary of homogeneous geomaterial by plotting the blasthole depth against the net drilling time, as well as quantification of rock mass quality through the recalculation of the new specific energy. The new specific energy profile is compared and highly consistent with laboratory test, manual logging and tunnel seismic prediction results. This consistency can enhance the blasthole pattern design and facilitate the dynamic determination of charge placement and amount. This paper highlights the importance of digital monitoring during blasthole drilling for rapidly profiling rock mass quality underneath and ahead of tunnel face. It upgrades the MWD technique for rapid profiling rock mass quality in drilling and blasting tunnels.

Development of Nontoxic Peptides for Lipopolysaccharide Neutralization and Sepsis Treatment.

Host defense peptides (HDPs), also named antimicrobial peptides (AMPs), are increasingly being recognized for serving multiple functions in protecting the host from infection and disease. Previous studies have shown that various HDPs can also neutralize lipopolysaccharide (LPS, endotoxin), as well as lipoteichoic acid (LTA), inducing macrophage activation. However, antimicrobial activity is usually accompanied by systemic toxicity which makes it difficult to use HDPs as antiendotoxin agents. Here we report that key parameters can uncouple these two functions yielding nontoxic peptides with potent LPS and LTA neutralization activities in vitro and in animal models. The data reveal that peptide length, the number, and the placement of positive charges are important parameters involved in LPS neutralization. Crucially, the peptide exhibited a separation between its membrane-disrupting and antimicrobial properties, effectively decoupling them from its ability to neutralize LPS. This essential distinction prevented systemic toxicity and led to the peptide's complete rescue of mice suffering from severe septic shock in two distinct models. Strong binding to LPS, changes in structure, and oligomerization state upon LPS binding were important factors that determined the activity of the peptides. In the face of the increasing threat of septic shock worldwide, it is crucial to grasp how we can neutralize harmful substances like LPS. This knowledge is vital for creating nontoxic treatments for sepsis.

Single-Stranded Nucleic Acid Transmembrane Molecular Carriers Based on Positively Charged Helical Foldamers.

Transmembrane delivery of biologically active nucleic acids is an important process in cells and has inspired one to develop advanced drug delivery techniques. In this contribution, molecular-level single-stranded nucleic acid transmembrane carriers are reported based on 3.2nm long Huc's foldamers (AOrnQ3Q3)8 and (mQ3Q2)8 with linearly and helically aligned positive charges, respectively. These two foldamers not only show very strong DNA affinity via electrostatic interactions but also discriminatively bind single-stranded DNA (ss-DNA) and double-stranded DNA (ds-DNA), corroborating the importance of precise charge arrangement in the electrostatic interactions. More importantly, these two foldamers are capable of efficiently transporting ss-DNA across the lipid membranes, and the ss-DNA transport activity of (AOrnQ3Q3)8 with linearly aligned charges is higher than that of (mQ3Q2)8 with helically aligned charges. Thus a type of novel single-stranded nucleic acid transmembrane molecular carriers based on positively charged helical foldamers are introduced. Further, effective and enhanced expression in EGFP-mRNA transfection experiments strongly demonstrates the potential of positively charged foldamers for RNA transmembrane transport and therapy.

Effect of ion distribution on stress relaxation in polyelectrolyte complex gels.

Solutions of polyelectrolytes consisting of polycations and polyanions in equal proportions were studied in the present work. Due to the physical cross-links formed by the charged groups, physical gels were formed in such systems. The mechanical properties and structure of the obtained gels depending on the charge arrangement along the backbone and the dimensionless Bjerrum length λ were investigated. The response of the systems to a uniaxial affine deformation was studied first. It was found that the systems can be divided into three groups depending on the charge arrangement: showing an almost elastic response; showing a viscoelastic response with a very long relaxation time; and showing a weak viscoelastic response with a short relaxation time. Interestingly, no stable aggregates were formed in the systems with the charges located on spacers, probably because of the increased mobility of the charges in such systems. The obtained stress relaxation curves had different functional forms, indicating that the relaxation has at least two characteristic times, which are different for different systems. In order to understand the molecular nature of the observed mechanical response, the temporal evolution of the network structure of a system showing a viscoelastic response with a very long relaxation time was studied; the aggregates were found to be dynamic, which leads to the relaxation of the "subchains" conformation.

Design of Highly Water-Permeable Nanoporous Membrane by Arrangement of Regular Atomic Charges on the Pore-Wall: A Non-Equilibrium Molecular Dynamics Study

Design of Highly Water-Permeable Nanoporous Membrane by Arrangement of Regular Atomic Charges on the Pore-Wall: A Non-Equilibrium Molecular Dynamics Study

Liquid-Vapor Coexistence and Spontaneous Evaporation at Atmospheric Pressure of Common Rigid Three-Point Water Models in Molecular Simulations.

Molecular dynamics (MD) simulations are widely used to investigate molecular systems at atomic resolution including biomolecular structures, drug-receptor interactions, and novel materials. Frequently, MD simulations are performed in an aqueous solution with explicit models of water molecules. Commonly, such models are parameterized to reproduce the liquid phase of water under ambient conditions. However, often, simulations at significantly higher temperatures are also of interest. Hence, it is important to investigate the equilibrium of the liquid and vapor phases of molecular models of water at elevated temperatures. Here, we evaluate the behavior of 11 common rigid three-point water models over a wide range of temperatures. From liquid-vapor coexistence simulations, we estimated the critical points and studied the spontaneous evaporation of these water models. Moreover, we investigated the influence of the system size, choice of the pressure-coupling algorithm, and rate of heating on the process and compared them with the experimental data. We found that modern rigid three-point water models reproduce the critical point surprisingly well. Furthermore, we discovered that the critical temperature correlates with the quadrupole moment of the respective water model. This indicates that the spatial arrangement of the partial charges is important for reproducing the liquid-vapor phase transition. Our findings may guide the selection of water models for simulations conducted at high temperatures.

The Position of the Principle of Legality vs the Principle of Opportunity in the Accemination of the Prosecutor's Demands in the Replic Agenda (Valencya Case Study at the Karawang State Attorney)

Withdrawing criminal charges against Valencya during a trial's replication stage has generated debate, seemingly balancing the principles of legality and opportunity. This issue is significant because the Prosecutor in the Valencya Case has effectively assumed the role of Legal Advisor. This study presents a descriptive analysis of normative research within the criminal procedure system. By detailing the placement of legal charges in the Valencya case, a thorough analysis is conducted regarding the Public Prosecutor's authority in determining the legality and the discretion to discontinue prosecution. The Principle of Opportunity justifies discontinuation efforts in charge acquisition, even when clearance requirements are conducted in the replica agenda. While prioritizing legal interests to achieve justice for victims, the principle of legality can be waived, aligning with the concept of restorative justice in the Prosecutor's Office agenda.

Piezoelectric Amyloid Fibril for Energy Harvesting, Reactive Oxygen Species Generation, and Wireless Cell Therapy.

Biomolecular piezoelectric materials are envisioned for advanced biomedical applications for their robust piezoelectricity, biocompatibility, and flexibility. Here, we report the piezoelectric property of amyloid fibrils derived from three distinct proteins: lysozyme, insulin, and amyloid-β. We found that piezoelectric properties are dependent on the extent of the β-sheet structure and the extent of fibril anisotropy. We have observed the piezoelectric constant value in the range of 24-42 pm/V for fibrils made of lysozyme/insulin/amyloid-β, and for the sheet/bundle-like structure of lysozyme aggregates, the value becomes 62 pm/V. These piezoelectric constant values are 4-10 times higher than the native lysozyme/insulin/amyloid proteins. Computational studies show that extension of the β-sheet structure produces an asymmetric arrangement of charges (in creating dipole moment) and mechanical stress induces an aligned orientation of these dipoles that results in a piezoelectric effect. It is shown that these piezoelectric fibrils can harvest mechanical as well as ultrasound-based energy to produce a voltage of up to 1 V and a current of up to 13 nA. These fibrils are employed for reactive oxygen species (ROS) generation under ultrasound exposure and utilized for ultrasonic degradation of organic pollutants or killing of cancer cells via intracellular ROS generation under ultrasound exposure. Our findings demonstrate that the piezoelectric property of protein fibrils has potential for wireless therapeutic applications and may have physiological roles that are yet to be explored.

Effect of artificially designed short peptide addition strategy on glucose oxidase activity

Charged short peptides and glucose oxidase (GOx) were studied in this paper to reveal how these peptides alter the activity and structure of GOx. Results showed that the synthesized negatively charged peptides T8− and positively charged peptides T9+ could increase and decrease enzyme activity, respectively. The T8− treated GOx potential increased by 33.6%. Meanwhile, the α-helix content decreased by 5.5%, and the root mean square deviation (RMSD) value decreased significantly. The fluorescence and UV–visible spectra revealed varying degrees of changes in peak and peak intensity, respectively. Overall, in the absence of contact reactions between T9+ and T8− with GOx, the CPs changed the microenvironment around GOx and the charge arrangement on its surface, causing conformational changes in GOx and altering its enzymatic activity. The effect of CPs on GOx was further investigated using the molecular docking technique. After T8- treatment, the number of hydrogen bonds increased from 3 without short peptide treatment to 8

Synthesis, Structural, Spectroscopic and Quantum Chemical Investigation of a Novel 1,4-Diamino-2,5-dichlorobenzenium Picrate Single Crystal: An Efficient NLO Material

A new organic nonlinear optical single crystal, 1,4-diamino-2,5-dichlorobenzenium picrate (DADCBP) has been successfully grown by solvent slow evaporation method. DADCBP crystallizes in a triclinic structure with the centrosymmetric space setup, P-1. The molecular structure of the grown crystal has been determined by NMR spectral analysis. The existence of discrete functional branches of the crystal has been identified by FTIR spectral study. The optical property of the title crystal has been measured by UV-Vis-NIR spectral analysis. PL spectra reveal the emission bands of the grown crystal. The thermal stability of the harvested crystal has been examined by the TG/DTA study. The dielectric constant and loss have been taken to locate the arrangement of charges in the grown crystal. The quantum chemical studies have been performed to analyze the HOMO/LUMO, molecular geometry, and mulliken atomic charge by B3LYP at the 6-311++G (d,p) level of theory. H···H, O···H, C···H, C···C various intermolecular interactions of hydrogen bonds in the DADCBP molecule have been visualized by the Hirshfeld surface analysis. The nonlinear optical (NLO) characteristics like nonlinear absorption coefficient (β), nonlinear refractive index (n2) and susceptibility (χ(3)) have been examined using the Z-scan technique.

Negative Charges Introduced Near the IT Helix of Cardiac Troponin T Stabilize the Active State of Actin Filaments.

The disordered and basic C-terminal 14 residues of human troponin T (TnT) are essential for full inhibition of actomyosin ATPase activity at low Ca2+ levels and for limiting activation at saturating Ca2+. In previous studies, stepwise truncation of the C-terminal region of TnT increased activity in proportion to the number of positive charges eliminated. To define key basic residues more closely, we generated phosphomimetic-like mutants of TnT. Phosphomimetic mutants were chosen because of reports that phosphorylation of TnT, including sites within the C terminal region, depressed activity, contrary to our expectations. Four constructs were made where one or more Ser and Thr residues were replaced with Asp residues. The S275D and T277D mutants, near the IT helix and adjacent to basic residues, produced the greatest activation of ATPase rates in solution; the effects of the S275D mutant were recapitulated in muscle fiber preparations with enhanced myofilament Ca2+ sensitivity. Actin filaments containing S275D TnT were also shown to be incapable of populating the inactive state at low Ca2+ levels. Actin filaments containing both S275D/T284D were not statistically different from those containing only S275D in both solution and cardiac muscle preparation studies. Finally, actin filaments containing T284D TnT, closer to the C-terminus and not adjacent to a basic residue, had the smallest effect on activity. Thus, the effects of negative charge placement in the C-terminal region of TnT were greatest near the IT helix and adjacent to a basic residue.

Can the equitable roll out of electric vehicle charging infrastructure be achieved?

Equitable and sufficient charging infrastructure is required for transport decarbonization to reach its goals. Despite increased electric vehicle infrastructure roll out rates, there is still considerable uncertainty regarding the charging market. For example, studies have evidenced disparities in electric vehicle charging placement, however, predictable as the market caters for early adopters. While there is an emerging discourse surrounding social equity in charging infrastructure, this is scattered across interdisciplinary research covering broader aspects of electric vehicle infrastructure provision with a lack of studies consolidating issues. This study aims to synthesize evidence on social equity in various aspects of electric vehicle charging infrastructure provision and set an agenda for centering social equity in the debate. Findings of this critical synthesis of research have helped to draw out the complexities involved in the equitable roll out of electric vehicle charging infrastructure, which are interlinked with an array of other dimensions including the affordability of electric vehicle purchase. Research into solutions and best practice has shown examples of local target setting, monetary incentives (grants, loans and rebates for electric vehicle purchase and charging infrastructure and smart energy tariffs) and other policy incentives (increased public overnight charging, electric car-clubs, extended battery warranties for second-hand vehicles) that can or have been employed to redress the balance. The outcomes could be utilized when developing and implementing electric vehicle strategies to support uptake across all people. Policy implications and further study suggested could ensure that communities and individuals are not locked out of the benefits of investment.

A brief comment on Hawthorne (2023): “On the definition of distinct mineral species: A critique of current IMA-CNMNC procedures”

AbstractIn this communication we present a brief response to Hawthorne (2023) who, in a paper in volume 87,doi.org/10.1180/mgm.2023.8(this journal), claims evidence for violations of the electroneutrality principle in mineral formulae derived through IMA–CNMNC procedures: i.e. the dominant-constituent rule, the valency-imposed double site-occupancy, the dominant-valency rule, and the site-total-charge approach (STC).His statement is not correct as the STC method is based on the end-member definition; thus, it cannot violate the requirements of an end-member, particularly the laws of conservation of electric charge. The STC was developed to address the shortcomings in the previous IMA–CNMNC procedures.The real question is: which method to use to define an end-member formula? Currently, there are two approaches: (1) STC, which first identifies the dominantend-membercharge arrangement and then leads to the dominantend-member composition; (2) the dominant end-member approach.

Correlating Surface and Downhole Perforation Entry Hole Measurements Leads to Development of Improved Perforating Systems

Summary Studies have shown that achieving a consistent perforation hole size in casing (i.e., entry hole) and zero-phase perforation gun orientation led to improved treatment distribution among multiple perforation clusters in plug-and-perf limited entry treatments. In addition to reducing variation in the perforation entry hole by establishing uniformity in gun clearance and the angle of incidence of the perforation jet at the wall of the casing, oriented perforating has been shown to minimize the tendency of proppant to separate from the fracturing fluid while traveling across the perforated intervals (inertial effect) and mitigate nonuniform entry hole erosion due to gravity-induced proppant stratification. The primary goal of this study was to determine the controllable perforating gun elements and accessories that effect the accuracy of gun orientation and entry hole dimensions. Surface tests were conducted at manufacturing facilities for determining the characteristics of the entry holes in pipe produced by shaped explosive charges using various system configurations and the robustness of various gun orientation devices. Promising perforating systems were then used in wellbores to create calibration entry holes (downhole tests) that were measured for equivalent diameter and orientation accuracy using high-resolution acoustic imaging before conducting treatments. This process enabled components of the perforating system influencing entry hole size and gun orientation to be evaluated and modified, as necessary. Elements of the perforating system and downhole environment that influenced entry hole size and consistency included casing type, cement sheath characteristics, perforating gun clearance and orientation, perforating charge type and density, packing arrangement of multiple charges, charge tube and charge carrier design, gun detonation system, hydrostatic pressure, and locking devices. Achieving tight control of these elements significantly reduced variation in entry hole size. Deviations from surface and downhole testing results were commonly attributed to using perforating system elements in the field that differed from those used by the manufacturer in surface testing. Factors affecting gun orientation accuracy and consistency included weight bar type, gun string length, weight, and stiffness, the presence of modified standoff bands, progressive gun deformation during firing, wellbore tortuosity, and self-orienting devices. Several orientation systems were found that achieved orientation within the target 20°-window. To assess the value of this workflow process, the paper includes information on the results of diagnostic tests for evaluating the accuracy of the ultrasonic measuring device, the derivation process used for determining coefficients for a two-component perforation erosion model, and the use of the derived erosion rate coefficients for computing the mass of proppant that enters each perforation and perforation cluster during a fracturing treatment.

A controllable cobalt-doping improve electrocatalytic activity of ZnO basal plane for oxygen evolution reaction: A first-principles calculation study

To design highly efficient, low-cost, and good stable electrocatalysts for the oxygen evolution reaction (OER) which is the key to the water-splitting, we doped ZnO with different concentrations of Co based on density functional theory calculations. The precise Co concentrations control from 0 % to 100 % can be achieved by cation exchange reaction in the experiment. The introduction of Co can modulate the electronic structure of ZnO, as the concentration of Co increases, the band gap greatly decreases, the system tunes from the semiconductor to the metal, and the electric conductivity is significantly improved, favoring the OER. The introduction of Co induces charge arrangement, the electrons gradually concentrate on the active site, and the bindings between the oxygen-containing intermediate and the surface are greatly improved, therefore, the potential of the OER decreases, the rate-determining step changes from the first step in pure ZnO to the third step in Co exchanged ZnO. Additionally, Co0.5Zn0.5O exhibits the favorite OER activity with the overpotential of 0.4 V. These interesting findings may simulate experimental validations and facilitate the development of more efficient OER catalysts.

Reactivity of azido terpyridine Pd(ii) and Pt(ii) complexes towards 4,4,4-trifluoro-2-butynoic acid: structural insight into the triazolato coordination mode.

The mono- and binuclear azido terpyridine square-planar complexes of ionic formulas, [Pd2(N3)2L]2+ and [Pt(N3)L]+ (L = 1,4-bis(2,2':6',2''-terpyridin-4'yl)benzene), underwent the catalyst-free [3 + 2] cycloaddition coupling with 4,4,4-trifluoro-2-butynoic acid at ambient temperature affording the corresponding triazolate complexes. A mixture of triazolate isomers was generated by these inorganic click reactions. An increase in the solubility of the compounds was achieved by replacing the azido ligand with a triazolato ligand. By calculating the vibrational modes and comparing the total electronic and zero-point energy values, the local minimum structures of the complexes and the nature of the predominant triazolate isomer were verified. The theoretical work was complemented with natural bond analysis to get an insight into the natural charge and electronic arrangement of the metal ion, the hybridization of M-L bonds and strength of M-N bonds.