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Relevant bibliographies by topics / Industrial Chemistry - Computational Study - Molecules and Processes

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Journal articles

Academic literature on the topic 'Industrial Chemistry - Computational Study - Molecules and Processes'

Author: Grafiati

Published: 7 September 2023

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Journal articles on the topic "Industrial Chemistry - Computational Study - Molecules and Processes"

1

Oyewola, David Opeoluwa, Emmanuel Gbenga Dada, Onyeka Emebo, and Olugbenga Oluseun Oluwagbemi. "Using Deep 1D Convolutional Grated Recurrent Unit Neural Network to Optimize Quantum Molecular Properties and Predict Intramolecular Coupling Constants of Molecules of Potential Health Medications and Other Generic Molecules." Applied Sciences 12, no. 14 (2022): 7228. http://dx.doi.org/10.3390/app12147228.

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A molecule is the smallest particle in a chemical element or compound that possesses the element or compound’s chemical characteristics. There are numerous challenges associated with the development of molecular simulations of fluid characteristics for industrial purposes. Fluid characteristics for industrial purposes find applications in the development of various liquid household products, such as liquid detergents, drinks, beverages, and liquid health medications, amongst others. Predicting the molecular properties of liquid pharmaceuticals or therapies to address health concerns is one of

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2

Lanero, Francesco, Bianca Maria Bresolin, Anna Scettri, et al. "Activation of Vegetable Oils by Reaction with Maleic Anhydride as a Renewable Source in Chemical Processes: New Experimental and Computational NMR Evidence." Molecules 27, no. 23 (2022): 8142. http://dx.doi.org/10.3390/molecules27238142.

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Vegetable oils are bio−based and sustainable starting materials that can be used to develop chemicals for industrial processes. In this study, the functionalization of three vegetable oils (grape, hemp, and linseed) with maleic anhydride was carried out either by conventional heating or microwave activation to obtain products that, after further reactions, can enhance the water dispersion of oils for industrial applications. To identify the most abundant derivatives formed, trans-3-octene, methyl oleate, and ethyl linoleate were reacted as reference systems. A detailed NMR study, supported by

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3

Ang, Dale L., Mubasher Zahir Hoque, Md Abir Hossain, et al. "Computational Analysis of Thermal Adaptation in Extremophilic Chitinases: The Achilles’ Heel in Protein Structure and Industrial Utilization." Molecules 26, no. 3 (2021): 707. http://dx.doi.org/10.3390/molecules26030707.

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Understanding protein stability is critical for the application of enzymes in biotechnological processes. The structural basis for the stability of thermally adapted chitinases has not yet been examined. In this study, the amino acid sequences and X-ray structures of psychrophilic, mesophilic, and hyperthermophilic chitinases were analyzed using computational and molecular dynamics (MD) simulation methods. From the findings, the key features associated with higher stability in mesophilic and thermophilic chitinases were fewer and/or shorter loops, oligomerization, and less flexible surface reg

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4

Cruz, Guillermo, Javier Acosta, Jose Miguel Mancheño, Jon Del Arco, and Jesús Fernández-Lucas. "Rational Design of a Thermostable 2′-Deoxyribosyltransferase for Nelarabine Production by Prediction of Disulfide Bond Engineering Sites." International Journal of Molecular Sciences 23, no. 19 (2022): 11806. http://dx.doi.org/10.3390/ijms231911806.

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One of the major drawbacks of the industrial implementation of enzymatic processes is the low operational stability of the enzymes under tough industrial conditions. In this respect, the use of thermostable enzymes in the industry is gaining ground during the last decades. Herein, we report a structure-guided approach for the development of novel and thermostable 2′-deoxyribosyltransferases (NDTs) based on the computational design of disulfide bonds on hot spot positions. To this end, a small library of NDT variants from Lactobacillus delbrueckii (LdNDT) with introduced cysteine pairs was crea

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5

Pilon, Alan Cesar, Marcelo Del Grande, Maíra R. S. Silvério, et al. "Combination of GC-MS Molecular Networking and Larvicidal Effect against Aedes aegypti for the Discovery of Bioactive Substances in Commercial Essential Oils." Molecules 27, no. 5 (2022): 1588. http://dx.doi.org/10.3390/molecules27051588.

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Dengue is a neglected disease, present mainly in tropical countries, with more than 5.2 million cases reported in 2019. Vector control remains the most effective protective measure against dengue and other arboviruses. Synthetic insecticides based on organophosphates, pyrethroids, carbamates, neonicotinoids and oxadiazines are unattractive due to their high degree of toxicity to humans, animals and the environment. Conversely, natural-product-based larvicides/insecticides, such as essential oils, present high efficiency, low environmental toxicity and can be easily scaled up for industrial pro

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6

Toghan, Arafat, Ahmed Fawzy, Areej Al Bahir, et al. "Computational Foretelling and Experimental Implementation of the Performance of Polyacrylic Acid and Polyacrylamide Polymers as Eco-Friendly Corrosion Inhibitors for Copper in Nitric Acid." Polymers 14, no. 22 (2022): 4802. http://dx.doi.org/10.3390/polym14224802.

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Copper is primarily used in many industrial processes, but like many other metals, it suffers from corrosion damage. Polymers are not only one of the effective corrosion inhibitors but also are environmentally friendly agents in doing so. Hence, in this paper, the efficacy of two polyelectrolyte polymers, namely poly(acrylic acid) (PAA) and polyacrylamide (PAM), as corrosion inhibitors for copper in molar nitric acid medium was explored. Chemical, electrochemical, and microscopic tools were employed in this investigation. The weight-loss study revealed that the computed inhibition efficiencies

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7

Villalba-Diez, Javier, and Xiaochen Zheng. "Quantum Strategic Organizational Design: Alignment in Industry 4.0 Complex-Networked Cyber-Physical Lean Management Systems." Sensors 20, no. 20 (2020): 5856. http://dx.doi.org/10.3390/s20205856.

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The strategic design of organizations in an environment where complexity is constantly increasing, as in the cyber-physical systems typical of Industry 4.0, is a process full of uncertainties. Leaders are forced to make decisions that affect other organizational units without being sure that their decisions are the right ones. Previously to this work, genetic algorithms were able to calculate the state of alignment of industrial processes that were measured through certain key performance indicators (KPIs) to ensure that the leaders of the Industry 4.0 make decisions that are aligned with the

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8

Hu, Youxi, Chao Liu, Ming Zhang, Yu Jia, and Yuchun Xu. "A Novel Simulated Annealing-Based Hyper-Heuristic Algorithm for Stochastic Parallel Disassembly Line Balancing in Smart Remanufacturing." Sensors 23, no. 3 (2023): 1652. http://dx.doi.org/10.3390/s23031652.

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Remanufacturing prolongs the life cycle and increases the residual value of various end-of-life (EoL) products. As an inevitable process in remanufacturing, disassembly plays an essential role in retrieving the high-value and useable components of EoL products. To disassemble massive quantities and multi-types of EoL products, disassembly lines are introduced to improve the cost-effectiveness and efficiency of the disassembly processes. In this context, disassembly line balancing problem (DLBP) becomes a critical challenge that determines the overall performance of disassembly lines. Currently

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9

Andrade, Ana, Kennedy Lopes, Bernardo Lima, and André Maitelli. "Development of a Methodology Using Artificial Neural Network in the Detection and Diagnosis of Faults for Pneumatic Control Valves." Sensors 21, no. 3 (2021): 853. http://dx.doi.org/10.3390/s21030853.

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To satisfy the market, competition in the industrial sector aims for productivity and safety in industrial plant control systems. The appearance of a fault can compromise the system’s proper functioning process. Therefore, Fault Detection and Diagnosis (FDD) methods contribute to avoiding any undesired events, as there are techniques and methods that study the detection, isolation, identification and, consequently, fault diagnosis. In this work, a new methodology that uses faults emulation to obtain parameters similar to the Development and Application of Methods for Diagnosis of Actuators in

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10

Marinov, Marin B., Nikolay Nikolov, Slav Dimitrov, Todor Todorov, Yana Stoyanova, and Georgi T. Nikolov. "Linear Interval Approximation for Smart Sensors and IoT Devices." Sensors 22, no. 3 (2022): 949. http://dx.doi.org/10.3390/s22030949.

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In this work, we introduce and use an innovative approach for adaptive piecewise linear interval approximation of sensor characteristics, which are differentiable functions. The aim is to obtain a discreet type of inverse sensor characteristic, with a predefined maximum approximation error, with minimization of the number of points defining the characteristic, which in turn is related to the possibilities for using microcontrollers with limited energy and memory resources. In this context, the results from the study indicate that to overcome the problems arising from the resource constraints o

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