scholarly journals Effect of Internal Donors on Raman and IR Spectroscopic Fingerprints of MgCl2/TiCl4 Nanoclusters Determined by Machine Learning and DFT

Author(s):  
Maddalena D' Amore ◽  
Toshiaki Taniike ◽  
Minoru Terano ◽  
Anna Maria Ferrari

Understanding the structure and properties of MgCl2/TiCl4/ID nanoclusters is a key to uncover the origin of Ziegler-Natta catalysis. In this work MgCl2/TiCl4 nanoplatelets derived by machine learning and DFT calculations have been used to model the interaction with ethyl-benzoate EB (as internal donor) with available exposed sites of binary TixCly/MgCl2 systems. The influence of vicinal Ti2Cl8 and coadsorbed TiCl4 on energetic, structural and spectroscopic behaviour of EB has been considered. The adsorption of homogeneous-like TiCl4EB and TiCl4(EB)2 at the various surface sites have been also simulated. Calculations have been carried out by employing B3LYP-D2 and M06 functionals. The adducts have been characterized by computing IR and Raman spectra that have been found to provide specific fingerprints useful to identify surface species; IR spectra have been successfully compared to available experimental data.

Acta Naturae ◽  
2015 ◽  
Vol 7 (2) ◽  
pp. 42-47 ◽  
Author(s):  
V. V. Gusel’nikova ◽  
D. E. Korzhevskiy

The NeuN protein is localized in nuclei and perinuclear cytoplasm of most of the neurons in the central nervous system of mammals. Monoclonal antibodies to the NeuN protein have been actively used in the immunohistochemical research of neuronal differentiation to assess the functional state of neurons in norm and pathology for more than 20 years. Recently, NeuN antibodies have begun to be applied in the differential morphological diagnosis of cancer. However, the structure of the protein, which can be revealed by antibodies to NeuN, remained unknown until recently, and the functions of the protein are still not fully clear. In the present mini-review, data on NeuN accumulated so far are summarized and analyzed. Data on the structure and properties of the protein, its isoforms, intracellular localization, and hypothesized functions are reported. The application field of immunocytochemical detection of NeuN in scientific and clinical studies, as well as the difficulties in the interpretation of the obtained experimental data and their possible causes, is described in details.


Proceedings ◽  
2020 ◽  
Vol 78 (1) ◽  
pp. 5
Author(s):  
Raquel de Melo Barbosa ◽  
Fabio Fonseca de Oliveira ◽  
Gabriel Bezerra Motta Câmara ◽  
Tulio Flavio Accioly de Lima e Moura ◽  
Fernanda Nervo Raffin ◽  
...  

Nano-hybrid formulations combine organic and inorganic materials in self-assembled platforms for drug delivery. Laponite is a synthetic clay, biocompatible, and a guest of compounds. Poloxamines are amphiphilic four-armed compounds and have pH-sensitive and thermosensitive properties. The association of Laponite and Poloxamine can be used to improve attachment to drugs and to increase the solubility of β-Lapachone (β-Lap). β-Lap has antiviral, antiparasitic, antitumor, and anti-inflammatory properties. However, the low water solubility of β-Lap limits its clinical and medical applications. All samples were prepared by mixing Tetronic 1304 and LAP in a range of 1–20% (w/w) and 0–3% (w/w), respectively. The β-Lap solubility was analyzed by UV-vis spectrophotometry, and physical behavior was evaluated across a range of temperatures. The analysis of data consisted of response surface methodology (RMS), and two kinds of machine learning (ML): multilayer perceptron (MLP) and support vector machine (SVM). The ML techniques, generated from a training process based on experimental data, obtained the best correlation coefficient adjustment for drug solubility and adequate physical classifications of the systems. The SVM method presented the best fit results of β-Lap solubilization. In silico tools promoted fine-tuning, and near-experimental data show β-Lap solubility and classification of physical behavior to be an excellent strategy for use in developing new nano-hybrid platforms.


2021 ◽  
Author(s):  
Hussain AlBahrani ◽  
Nobuo Morita

Abstract In many drilling scenarios that include deep wells and highly stressed environments, the mud weight required to completely prevent wellbore instability can be impractically high. In such cases, what is known as risk-controlled wellbore stability criterion is introduced. This criterion allows for a certain level of wellbore instability to take place. This means that the mud weight calculated using this criterion will only constrain wellbore instability to a certain manageable level, hence the name risk-controlled. Conventionally, the allowable level of wellbore instability in this type of models has always been based on the magnitude of the breakout angle. However, wellbore enlargements, as seen in calipers and image logs, can be highly irregular in terms of its distribution around the wellbore. This irregularity means that risk-controlling the wellbore instability through the breakout angle might not be always sufficient. Instead, the total volume of cavings is introduced as the risk control parameter for wellbore instability. Unlike the breakout angle, the total volume of cavings can be coupled with a suitable hydraulics model to determine the threshold of manageable instability. The expected total volume of cavings is determined using a machine learning (ML) assisted 3D elasto-plastic finite element model (FEM). The FEM works to model the interval of interest, which eventually provides a description of the stress distribution around the wellbore. The ML algorithm works to learn the patterns and limits of rock failure in a supervised training manner based on the wellbore enlargement seen in calipers and image logs from nearby offset wells. Combing the FEM output with the ML algorithm leads to an accurate prediction of shear failure zones. The model is able to predict both the radial and circumferential distribution of enlargements at any mud weight and stress regime, which leads to a determination of the expected total volume of cavings. The model implementation is first validated through experimental data. The experimental data is based on true-triaxial tests of bored core samples. Next, a full dataset from offset wells is used to populate and train the model. The trained model is then used to produce estimations of risk-controlled stability mud weights for different drilling scenarios. The model results are compared against those produced by conventional methods. Finally, both the FEM-ML model and the conventional methods results are compared against the drilling experience of the offset wells. This methodology provides a more comprehensive and new solution to risk controlling wellbore instability. It relies on a novel process which learns rock failure from calipers and image logs.


2021 ◽  
Author(s):  
Peng Chen ◽  
Changhong Hu ◽  
Zhiqiang Hu

Abstract Artificial intelligence (AI) brings a new solution to overcome the challenges of Floating offshore wind turbines (FOWTs) to better predict the dynamic responses with intelligent strategies. A new AI-based software-in-the-loop method, named SADA is introduced in this paper for the prediction of dynamic responses of FOWTs, which is proposed based on an in-house programme DARwind. DARwind is a coupled aero-hydro-servo-elastic in-house program for FOWTs, and a reinforcement learning method with exhaust algorithm and deep deterministic policy gradient (DDPG) are embedded in DARwind as an AI module. Firstly, the methodology is introduced with the selection of Key Disciplinary Parameters (KDPs). Secondly, Brute-force Method and DDPG algorithms are adopted to changes the KDPs’ values according to the feedback of 6DOF motions of Hywind Spar-type platform through comparing the DARwind simulation results and those of basin experimental data. Therefore, many other dynamic responses that cannot be measured in basin experiment can be predicted in good accuracy with SADA method. Finally, the case study of SADA method was conducted and the results demonstrated that the mean values of the platform’s motions can be predicted with higher accuracy. This proposed SADA method takes advantage of numerical-experimental method, basin experimental data and the machine learning technology, which brings a new and promising solution for overcoming the handicap impeding direct use of conventional basin experimental way to analyze FOWT’s dynamic responses during the design phase.


2021 ◽  
Vol 100 (01) ◽  
pp. 63-83
Author(s):  
YUMING ZHANG ◽  
◽  
QIYUE WANG ◽  
YUKANG LIU

Optimal design of the welding procedure gives the desired welding results under nominal welding conditions. During manufacturing, where the actual welding manufacturing conditions often deviate from the nominal ones used in the design, applying the designed procedure will produce welding results that are different from the desired ones. Adaption is needed to make corrections and adjust some of the welding parameters from those specified in the design. This is adaptive welding. While human welders can be adaptive to make corrections and adjustments, their performance is limited by their physical constraints and skill level. To be adaptive, automated and robotic welding systems require abilities in sensing the welding process, extracting the needed information from signals from the sensors, predicting the responses of the welding process to the adjustments on welding parameters, and optimizing the adjustments. This results in the application of classical sensing, modeling of process dynamics, and control system design. In many cases, the needed information for the weld quality and process variables of our concern is not easy to extract from the sensor’s data. Studies are needed to propose the phenomena to sense and establish the scientific foundation to correlate them to the weld quality or process variables of our concern. Such studies can be labor intensive, and a more automated approach is needed. Analysis suggests that artificial intelligence and machine learning, especially deep learning, can help automate the learning such that the needed intelligence for robotic welding adaptation can be directly and automatically learned from experimental data after the physical phenomena being represented by the experimental data has been appropriately selected to make sure they are fundamentally correlated to that with which we are concerned. Some adaptation abilities may also be learned from skilled human welders. In addition, human-robot collaborative welding may incorporate adaptations from humans with the welding robots. This paper analyzes and identifies the challenges in adaptive robotic welding, reviews efforts devoted to solve these challenges, analyzes the principles and nature of the methods behind these efforts, and introduces modern approaches, including machine learning/deep learning, learning from humans, and human-robot collaboration, to solve these challenges.


Author(s):  
Tadeusz Głowiak ◽  
Irena Majerz ◽  
Zbigniew Malarski ◽  
Lucjan Sobczyk ◽  
Alexander. F. Pozharskii ◽  
...  

2004 ◽  
Vol 59 (2) ◽  
pp. 202-215 ◽  
Author(s):  
Holger Emme ◽  
Tanja Nikelski ◽  
Thomas Schleid ◽  
Rainer Pöttgen ◽  
Manfred Heinrich Möller ◽  
...  

The new orthorhombic meta-oxoborates RE(BO2)3 (≡REB3O6) (RE = Dy-Lu) have been synthesized under high-pressure and high-temperature conditions in a Walker-type multianvil apparatus at 7.5 GPa and 1100 °C. They are isotypic to the known ambient pressure phase Tb(BO2)3, space group Pnma. In contrast to Dy(BO2)3, which was also obtained in small amounts under high-temperature conditions, the preparation of the higher orthorhombic homologues RE(BO2)3 (RE = Ho-Lu) was only possible using high-pressure. The meta-oxoborates RE(BO2)3 (RE = Dy-Er) were synthesized as pure products, whereas the orthorhombic phases with RE = Tm-Lu were only obtained as byproducts. With the exception of Yb(BO2)3 it was possible to establish single crystal data for all compounds. The results of temperature-resolved in-situ powder-diffraction measurements, DTA, IR-spectroscopic investigations, and magnetic properties are also presented.


Author(s):  
Marcos del Cueto ◽  
Alessandro Troisi

When existing experimental data are combined with machine learning (ML) to predict the performance of new materials, the data acquisition bias determines ML usefulness and the prediction accuracy. In this...


Metals ◽  
2019 ◽  
Vol 9 (5) ◽  
pp. 557 ◽  
Author(s):  
Cristiano Fragassa ◽  
Matej Babic ◽  
Carlos Perez Bergmann ◽  
Giangiacomo Minak

The ability to accurately predict the mechanical properties of metals is essential for their correct use in the design of structures and components. This is even more important in the presence of materials, such as metal cast alloys, whose properties can vary significantly in relation to their constituent elements, microstructures, process parameters or treatments. This study shows how a machine learning approach, based on pattern recognition analysis on experimental data, is able to offer acceptable precision predictions with respect to the main mechanical properties of metals, as in the case of ductile cast iron and compact graphite cast iron. The metallographic properties, such as graphite, ferrite and perlite content, extrapolated through macro indicators from micrographs by image analysis, are used as inputs for the machine learning algorithms, while the mechanical properties, such as yield strength, ultimate strength, ultimate strain and Young’s modulus, are derived as output. In particular, 3 different machine learning algorithms are trained starting from a dataset of 20–30 data for each material and the results offer high accuracy, often better than other predictive techniques. Concerns regarding the applicability of these predictive techniques in material design and product/process quality control are also discussed.


2015 ◽  
Vol 713-715 ◽  
pp. 1877-1881
Author(s):  
Fang Chun Jiang ◽  
Sheng Feng Tian

Confidence regression is a significant research field of confidence machine learning. This paper adopts KNN algorithm as a tool, and performs error evaluation on results of regressive learning to classify the accept field and the refuse field so as to achieve the confidence regression. By setting specific error value, this approach achieves controllable confidence regression, which has been tested on experimental data of bodyfat and other data sets. The experimental results presented show the feasibility of our approach.


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