Glycans are the major components of the cellular membranes and mediate many cellular processes via their interactions with lectins. A kinetic Monte Carlo (kMC) model was proposed previously to incorporate the key features of glycan-lectin interactions such as multivalency and glycan diffusion, and its accuracy has been validated by experiments. However, computational cost of the kMC model is its major

We develop a simulation toolset employing density functional theory (DFT) in conjunction with grand canonical Monte Carlo (GCMC) to study coke formation on Fe-based catalysts during propane dehydrogenation (PDH). As expected, pure Fe surfaces develop stable graphitic coke structures and rapidly deactivate. We find that coke formation is markedly less favorable on Fe3C and FeS surfaces. Fe-Al alloys

Symbolic regression methods simultaneously determine the model functional form and the regression parameter values by generating expression trees. Symbolic regression can capture the complexity of real-world phenomena but the use of deterministic optimization for symbolic regression has been limited due to the complexity of the search space of existing formulations. We present a novel deterministic

Centrifugal pumps are used in several industrial processes. It is common the operation of this equipment with gas-liquid mixtures, which is the case of the electrical submersible pumping artificial lift method used in the oil industry. The increase of free gas fraction inside the pump may lead to unstable operation and problems such as surging and gas locking phenomena to occur. In this study a drift-flux

Mixing by gas injection is an operation used in industrial processes such as wastewater treatment, metallurgy or methanization in which a pressurized gas is injected into a fluid in order to reduce concentrations and temperatures gradients. This study demonstrates how the CFD toolbox OpenFOAM can be used to simulate such flows. Experimental measurements and observations have been performed on a pilot

Technologies based on water adsorption such as water harvesting from air have tremendous potential in mitigating important global crises such as water scarcity. An important challenge to the deployment of such technologies is finding optimal adsorbent materials. Given the large materials space of available adsorbents, large-scale computational screening can be extremely helpful for this task. This

The description of the mixing characteristics is of fundamental interest for modeling mass transport in fixed-bed reactors. A method based on Lagrangian parcel tracking is presented to determine the axial dispersion coefficient in the mechanical dispersion regime from particle-resolved computational fluid dynamics (CFD) results. The impact of fluid dynamic entry effects and the necessary averaging

The capture and storage of toxic industrial chemicals such as H2S using porous polymer networks (PPNs) has shown promising application because of their high porosity, high surface area, high stability, low-cost and lightweight. In this work, 17,846 PPNs with the diamond-like topology were computationally screened to identify the optimal adsorbents for the removal of H2S and CO2 from humid natural gas

Antiviral monoclonal antibody (mAb) discovery enables the development of antibody-based antiviral therapeutics. Traditional antiviral mAb discovery relies on affinity between antibody and a viral antigen to discover potent neutralizing antibodies, but these approaches are inefficient because many high affinity mAbs have no neutralizing activity. We sought to determine whether screening for anti-SARS-CoV-2

Ethyl levulinate, one of main derivatives of levulinic acid (LA), is of significant potential as platform chemicals for bio-based materials. The esterification of LA was generally carried out in a conventional batch reactor or in a conventional reactive distillation column. However, traditional methods are hard to deal with equilibrium limited reactions and azeotropic issues. Therefore, the inter-integration

We present structural and turbidimetric characterizations of aqueous dispersions of oppositely charged nanoparticles and polyelectrolytes that undergo complexation and flocculation to form particle-rich agglomerates over a wide range of polyelectrolyte and nanoparticle concentrations with varying polyelectrolyte sizes and persistence lengths. Compaction of nanoparticles in the polyelectrolyte-nanoparticle

This study presents an approach to closely investigate the process of incremental layer build-up from convectively dried sessile droplets. In a droplet-by-droplet manner, three layers of sodium benzoate solution droplets are consecutively applied on a glass substrate and successively dried in a laboratory-scale drying chamber. The morphology of the simplified layer structure that incrementally forms

This study presents a new semianalytical method to simulate the two-phase liquid transport in hydraulic fractures (HF) and matrix system, which can be applied to characterize HF attributes and dynamics using the flowback data from hydraulically fractured shale oil wells. The proposed approach includes a fracture model for HF properties calculation and a matrix model capable of considering multiple

A stochastic microstructure model based on a random Laguerre tessellation is used to simulate virtual open cell foam structures. Both circular cylindric and concave triangular strut cross section shapes are considered. Additional geometry modifications are introduced by relaxation of the tessellation cells using the Surface Evolver and by closing a certain percentage of the foam windows. The effect

Cyberattacks on process control systems (PCSs) may target communication links, compromising the data integrity. Cyberattack detection and mitigation are essential capabilities, as the consequences of a successful cyberattack on a PCS may be severe. While detectability may be viewed as a systems-theoretic property, cyberattack detection in practice depends on the attack detection scheme used and the

This work presents an association-based activity coefficient model that explicitly considers the solution nonideality due to associations among ions and solvent species. Built upon the electrolyte nonrandom two-liquid (eNRTL) model, the model greatly improves the accuracy of eNRTL model for strongly associating electrolyte solutions due to presence of ionic species with high surface charge density

The oscillation-driven microbubble generation in a self-excited fluidic oscillator is explored in this work. By investigating the behaviors of bubbles, it is noted that for relatively low liquid flow rate, bubbles move upward directly and breakup does not occur inside the chamber region. Interestingly, the existence of bubbles could destroy the structure of flow field and even affect the oscillation

Decomposition-based solution algorithms for optimization problems depend on the underlying latent block structure of the problem. Methods for detecting this structure are currently lacking. In this article, we propose stochastic blockmodeling (SBM) as a systematic framework for learning the underlying block structure in generic optimization problems. SBM is a generative graph model in which nodes belong

This paper addresses the problem of determining achievable set-points for artificial neural network (ANN)-based model predictive control (MPC) designs. In particular, this work considers a case where a first-principles model may not be readily available for a nonlinear process, while sufficient closed-loop data containing possibly correlated outputs is available, such that an ANN-based model that captures

Hydrophobic deep eutectic solvents (DESs) emerge as candidates to extract organic substrates from aqueous solutions. The DES-aqueous liquid–liquid interface plays a vital role in the extraction ability of DESs because the nonbulk structure of interfacial molecules could cause thermodynamic and kinetic barriers. One question is how the DES compositions affect the structural features of the interface

In shale gas field development, the major endogenous uncertainty comes from the production profile of candidate wells and its realization is dependent on the development decision. In this work, we apply multistage stochastic programming to address the shale gas field development planning problem under production profile uncertainty. Business realities such as budget limit and uncertainty resolution

To enhance hydrate formation kinetics, we presented a novel spiral-agitated reactor, where hydrates were synthetized in pure water systems, and fast hydrate kinetics was observed under extremely mild conditions. Hydrates can nucleate within 4 min under 3.5 MPa and 275.15 K at a rotating speed of 60 rpm, and large water-to-hydrate conversion (>85%) was obtained at a moderate condition of 4.85 MPa, 275

Polyelectrolytes may adopt rod- or coil-like conformations depending on the strength of intrachain repulsion and the effective charge density. The charge density of polyelectrolytes is influenced not only by the binding of small ions, but also by the binding with oppositely charged chains. We introduce a coupled variational approach that treats reversible ion binding, adaptive chain structure, and

Metaheuristic algorithms such as the Genetic Algorithm (GA) and Cuckoo Search (CS) algorithms have been widely used for phase equilibria computation. In the present work, correlation of the liquid-liquid splitting of 1,3-dioxolane + water and 1,4-dioxane + water mixtures using the buffers 3-n-morpholino-propanesulfonic acid (MOPS), 3-[4-(2-hydroxymethyl)-1-piperazinyl]-propanesulfonic acid (HEPPS)

Magnetic hyperthermia has been studied for the past two decades in cancer treatments as the local heat generated by magnetic nanoparticles under applied alternating magnetic fields is sufficient to kill cancer cells. More recently, it has been explored for controlling biological signaling through heat sensitive transmembrane channels. It is of great interest to produce magnetic nanoparticles with high

Modification of bifunctional Au-Ti catalysts for direct epoxidation of propylene with H2 and O2 is of burgeoning interest for potential commercialization requirements with desirable overall catalytic performance. Herein, we report a strategy by combining the addition of trace Pt into Au particles to enhance hydroperoxide species formation with the surface silylation to promote propylene oxide (PO)

Facilitated transport membrane containing a zero complex Ag4tz4 and 6FDA-TMPDA was fabricated via a solution-casting method and their separation performance toward C3H6/C3H8 was investigated. Ag4tz4 complexes were well dispersed in the polymeric matrix owing to the weak hydrogen bond between Ag4tz4 and 6FDA-TMPDA which can efficiently improve their interface compatibility. The reversible π complexation

First principles studies combined with the microkinetic analysis were performed to study the reliability and reaction mechanisms of single-atom-doped graphene materials in catalyzing NOx reduction with CO. By screening the 3d transition metals (Sc-Zn) and group IV elements (Si and Ge), it was found that the Ti- and Co-doped graphene sheets (TiGr and CoGr), respectively, exhibited excellent catalytic

In this work, a general model for artificial photosynthesis with capsule-immobilized enzyme was established based on ordinary differential equations, and a solution sequence was developed to get the analytical solution of the model equations. A coenzymes decomposition mechanism was incorporated into the model to improve the prediction ability for dynamic behavior of the reaction process. Then we showed

Herein, we report an asymmetric alicyclic polyamide nanofilm with an enhanced pore interconnectivity established by manipulating the molecular geometric structure, composed of a porous aromatic polyamide dendrimer layer and a dense alicyclic polyamide layer with hollow stripes. The experimental and simulated data demonstrate that the alicyclic polyamide nanofilm with an asymmetric structure exhibits

The mechanisms underlying homogeneous fluidization of Geldart A particles have long been debated. Recent experiments shed fresh insights that both a solid-like and a fluid-like state exist. Herein, 3D computational fluid dynamics-discrete element method simulations with the incorporation of interparticle van der Waals forces were performed for five typical Geldart A particles to investigate the bed

This study discusses the impact of the nonlinear relationship between nonlinear density-temperature and density-concentration on a nanofluid flow with Arrhenius activation energy and sinusoidal wall temperature variations. The highly nonlinear partial differential equations that model the nanofluid flow are solved using the bivariate spectral local linearization method. In literature, it is known that

Optimal tip sonication settings, namely tip position, input power, and pulse durations, are necessary for temperature sensitive procedures like preparation of viable cell extract. In this paper, the optimum tip immersion depth (20–30% height below the liquid surface) is estimated which ensures maximum mixing thereby enhancing thermal dissipation of local cavitation hotspots. A finite element (FE) heat

Cu+-containing materials have great potentials in various applications like adsorptive desulfurization. Nevertheless, their applications are severely obstructed by poor stability of Cu+ in air. Here, we first clarify the mechanism of Cu+ oxidation by first-principle calculations and demonstrate that moisture accelerates Cu+ oxidation dramatically. Then, the microenvironment of Cu2O-modified HKUST-1

Simulated moving bed (SMB) adsorption has potential for efficient separation of many valuable chemical mixtures, but considerably less attention has been devoted to multicomponent feeds relative to binary mixtures. We take a rigorous experimental and modeling approach to study multicomponent separation of aromatics and aliphatics with a mesoporous silica adsorbent, which is relevant in many petrochemical

Inorganic–organic hybrid films containing two-dimensional nanosheets have shown good gas barrier performance, but moderate tensile property, because of the rigid characteristics of covalent or ionic bonds between the assembly units. In this work, we used LDH nanosheets rich in hydroxyl groups as building units, followed by modification of tannic acid (TA), to assemble with polyethylene oxide (PEO)

This is a correction for “Yehuda Taitel, Dvora Barnea, A. E. Dukler. Modelling flow pattern transitions for steady upward gas–liquid flow in vertical tubes. AIChE Journal, 26 (3), 690260304. https://doi.org/10.1002/aic.690260304. A spelling error in the author name of Dvora Bornea has been corrected to Dvora Barnea which was done in the HTML and related PDF version of this article. We apologize for

Dufty, J., Wrighton, J., Luo, K., “Local pressure for inhomogeneous fluids” AIChE J. 2021; 67(3):e17037. The above article, published online on 30 August 2020 in Wiley Online Library (https://doi.org/10.1002/aic.17037), has been retracted by agreement between the authors, the journal Editor in Chief, Dr. Michael P. Harold, the American Institute of Chemical Engineers, and Wiley Periodicals LLC. The

Artificial lift methods (ALMs) lift the accumulated fluids from horizontal shale-gas-producing wells and help sustain well performance. An artificial lift infrastructure plan includes the selection of ALMs and their operating schedule. This paper presents two discrete-time large-scale nonconvex mixed-integer nonlinear programming models to solve the artificial lift infrastructure planning problem.

The interaction of polypeptides and proteins with an inorganic surface is intrinsically dependent on the interfacial behavior of amino acids and sensitive to solution conditions such as pH, ion type, and salt concentration. A faithful description of amino-acid adsorption remains a theoretical challenge from a molecular perspective due to the strong coupling of local thermodynamic nonideality and inhomogeneous

Two-dimensional visualizations of point-source liquid spills in porous media were performed in a flat rectangular packed bed, emplaced on a robotized hexapod, to emulate roll/pitch marine oscillations. The extent to which the directional modulation of liquid gravity and the moving-bed inertial forces affect the liquid spills was the study's central aim. Spill morphology deviations were dictated by

Reactive transport softwares are today one of the cornerstones of environmental research. They contain multiphysics with very complex algorithms, including flow, transport, chemical, and sometimes heat transport, mechanical, and/or biological algorithms. Because of this complexity, some parts of these algorithms still have not been sufficiently studied. In this work, we focus on algorithms for activity

Establishment of a precise control model is conducive to efficient extraction of heteropolysaccharides (Hete) from lignocellulose biomass during alkali treatment process. Thus, this work focused on studying the dissolution behaviors of heteropolysaccharides from hemp stalk under different extraction conditions and developing a precise model to describe its solid–liquid mass transfer process. The results

Optimal power flow with close cooperation between the power grid and flexible electricity-intensive chemical processes can reduce costs for grid and electricity users. However, this would require sharing detailed chemical process models, which may reveal confidential information and potentially jeopardize competitive advantages for a chemical process. We propose an algorithm that enables economically

Although resonant motion of particles during mass flow discharge from silos has been extensively investigated by earlier researchers, the appearance of such phenomenon during funnel flow discharge has not been emphasized. In this work, the flow behavior of particles during funnel flow discharge from flat-bottomed silos has been investigated by conducting three-dimensional Discrete Element Method (DEM)

Drop sizes were investigated and measured in a Karr column. A stagewise population balance model was presented considering drop breakage and coalescence. The same breakage mechanisms observed in the single drop study were also found in column. The breakage probability model was selected by comparing the model from single drop study and the widely used models. Model parameters were calculated based

Adsorption of CO2 from post-combustion flue gas is one of the leading candidates for globally impactful carbon capture systems. This work focused on understanding the opportunities and limitations of sub-ambient CO2 capture processes utilizing a multistage separation process. A hybrid process design using a combination of pressure-driven separation of CO2 from flue gas (e.g., adsorption- or membrane-based

Deep eutectic solvents (DESs) are mixtures of two or more components that have lower melting temperatures compared to their constituting components. DESs possess many advantages, for example, low volatility, low flammability, and low toxicity, which make them promising alternatives to traditional organic solvents. The melting temperature, one of the important physical properties, is of essential importance

Realizing the stable high-flux flow of cohesive granular materials is a complicated subject. We experimentally studied the dynamic characteristics of cohesive granular materials discharged from hopper under modulated pulsed airflow. Results show that pulsed airflow with a smaller duty cycle can effectively trigger the stable flow of jammed cohesive granular materials. Furthermore, under proper working

Impellers in stirred vessels are often characterized by dimensionless numbers such as the power and flow numbers. These are often crucial in determining mixing performance. Previous studies for high-shear mixers have yielded correlations between the power, flow, and mixer geometries, since in these mixers the flow can be independently varied. For stirred vessels, dimensional analysis is typically used

The design of sensor networks for chemical plants is an important and complex task. In the context of data reconciliation, there are several desiderata for a sensor network, such as observability, redundancy (including hardware redundancy), and estimation precision, as well as good performance in the process optimization conducted after data reconciliation. While each of these aspects has been considered

In this work, the enumeration algorithms presented in Parts I and II for the globally optimal synthesis of minimal and non-minimal heat exchanger networks are extended to consider non-isothermal mixing. New mathematical models, including non-isothermal mixing constraints, are proposed to target the bounds of energy consumption and the binding exchanger minimum approximation temperature. These models

Deep neural networks (DNNs) based quantitative structure–property relationship (QSPR) studies are receiving increasing attention due to their excellent performances. A systematic methodology coupling multiple machine learning technologies is proposed to systematically solve vital problems including applicability domain and prediction uncertainty in DNN-based QSPR modeling. Key features are rapidly

CO2 hydrates are ice-like substances in which CO2 molecules are encapsulated in water and are known to reduce the rate at which CO2 dissolves in water. It is believed that the thickness of the hydrate film is dominant in the dissolution rate. In this study, we have developed a model that takes into account two factors: the permeation of H2O molecules and the change in film thickness. First, mass transfer

A bubble column was investigated as a method to achieve a desired and controllable rate of evaporation of a pharmaceutical solution. Applying a thermodynamic model to predict the rate of evaporation, all predicted values were observed to have accuracies within the bounds of instrumentation errors (<5% absolute). The developed model accounted for the measured effect of reduced vapor pressure, caused

This work aimed to intensify the mass transfer between fluidizing gas and Geldart-B nonmagnetizable particles by simultaneously introducing magnetizable particles and applying the magnetic field. The mere addition of magnetizable particles hardly affected the interphase mass transfer. Moreover, such mass transfer was not improved by the subsequent application of the magnetic field under the magnetization-LAST

Rheological modifiers are added to formulations to tune rheology, enable function and drive phase changes requiring an understanding of material structure and properties. We characterize two colloidal rod systems during phase transitions using multiple particle tracking microrheology, which measures the Brownian motion of probes embedded in a sample. These systems include a colloid (monodisperse polyamide

Understanding the thermal maturation mechanism of kerogen has both industrial and scientific significance. Here, kerogen extracted from Indian oil shale of Upper Assam basin is subjected to TG-FTIR analysis to study the thermal decomposition behavior of isolated kerogen and compared with oil shale sample. Kinetic study of kerogen was performed on thermogravimetric data using isoconversional methods

Electric field intensification has been demonstrated as an effective strategy for facilitating ion transfer and separation in polymer inclusion membrane (PIM) involved processes. However, it is still a challenge to develop compatible PIMs with high performance and to reveal the underlying mechanisms. Herein, crosslinked PIMs with different base polymers have been employed in PIM-electrodialysis processes