Search results

Molecular dynamics is an emerging simulation technique in the field of machining in recent years. Many researchers have tried to simulate different processing methods of various materials with the theory of molecular dynamics (MD), and some preliminary conclusions have been obtained. However, the application of MD simulation is more limited compared with traditional finite element model (FEM) simulation technique due to the complex modeling approach and long computation time. Therefore, more studies on the MD simulations are required to provide a reliable theoretical basis for the nanoscale interpretation of grinding process. This study investigates the crystal structures, dislocations, force, temperature and subsurface damage (SSD) in the grinding of iron-nickel alloy using MD analysis.

In this study the simulation model is established on the basis of the workpiece and single cubic boron nitride (CBN) grit with embedded atom method and Morse potentials describing the forces and energies between different atoms. The effects of grinding parameters on the material microstructure are studied based on the simulation results.

When CBN grit goes through one of the grains, the arrangement of atoms within the grain will be disordered, but other grains will not be easily deformed due to the protection of the grain boundaries. Higher grinding speed and larger cutting depth can cause greater impact of grit on the atoms, and more body-centered cubic (BCC) structures will be destroyed. The dislocations will appear in grain boundaries due to the rearrangement of atoms in grinding. The increase of grinding speed results in the more transformation from BCC to amorphous structures.

This study is aimed to study the grinding of Fe-Ni alloy (maraging steel) with single grit through MD simulation method, and to reveal the microstructure evolution within the affected range of SSD layer in the workpiece. The simulation model of polycrystalline structure of Fe-Ni maraging steel and grinding process of single CBN grit is constructed based on the Voronoi algorithm. The atomic accumulation, transformation of crystal structures, evolution of dislocations as well as the generation of SSD are discussed according to the simulation results.

Alzheimer’s disease (AD), the most common cause of dementia, is a neurodegenerative disorder caused by the aggregation of amyloid-beta (Aβ) at outside of neuron cells and also due to tau aggregation inside the cell. Corosolic acid is aimed to be selected as a main active constituent of Lagerstroemia speciosa for the study.

In the present study, molecular docking of corosolic acid and tau protein was examined using PyRx-v.0.8 software. Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties were described and a molecular dynamics study of the bound complex was performed using Desmond.

The docking score and interactions suggested that the corosolic acid (CID:6918774) could bind to tau protein to prevent the fibrillar network, to prevent AD. During simulation corosolic acid-bound protein root mean square deviation (RMSD) values showed more stability when compared to the Apo form of protein. Molecular dynamics study of tau protein and corosolic acid complex gave the insights to develop a drug-like candidate against AD.

The use of corosolic acid of Lagerstroemia speciosa to prevent AD is supported by preliminary analysis on a computational basis. This compound should explore in terms of experimental strategies for the further drug development process. However, in vitro and in vivo evaluation studies are required to suggest the use of corosolic acid against AD.

Mucorales has been described to be widely distributed during the most recent COVID-19 pandemic, with a greater frequency of disease in India, particularly among those with immune deficiencies. This study aims to use computational tools to develop a vaccine.

The authors investigated at Mucorales proteins that had previously been associated to virulence factors. Recent research suggests that a vaccine based on high-level cytotoxic T lymphocyte (CTL), helper T lymphocyte (HTL) and B-cell lymphocyte (BCL) epitopes from diverse proteins might be developed. Furthermore, the vaccine assembly contains the targeted epitopes as well as PADRE peptides to induce an immune response. Computational approaches were used to analyze the immunological parameters used to build the suggested vaccine and validate its TLR-3 binding.

These studies show that the vaccination is capable of triggering a particular immune response. The authors offer a technique for developing and evaluating candidate vaccines using computational tools. To the best of their knowledge, this is the first immunoinformatic research of a prospective mucormycosis vaccine.

During this audit, a successful attempt was made to create a subunit MEV against black fungus. In the current study, MEV has been proposed as a suitable neutralizer candidate since it is immunogenic, secure, stable and interacts with human receptors. A stream study, on the other hand, is produced via a mixed vaccinosis approach. Following that, vaccinologists may perform more exploratory testing to evaluate whether the vaccine is effective.

To decrease wear and friction, zinc dialkyldithiophosphate (ZDDP) has been used in engine oil for several decades, but the mechanism of the tribofilm formation is still unclear. The purpose of this study is to characterize the chemical details of the tribofilm by using high-resolution approaching.

An ISO VG 100 mineral oil mixed with ZDDP was used in sliding tests on cylindrical roller bearings. Tribofilm formation was observed after 2 h of the sliding test. X-ray photoelectron spectroscopy (XPS) and atom probe tomography (APT) were used for chemical analysis of the tribofilm.

The results show that the ZDDP tribofilm consists of the common ZDDP elements along with iron oxides. A considerable amount of zinc and a small amount of sulfur were observed. In particular, an oxide interlayer with sulfur enrichment was revealed by APT between the tribofilm and the steel substrate. The depth profile of the chemical composition was obtained, and a tribofilm of approximately 40 nm thickness was identified by XPS.

A sulfur enrichment at the interface is observed by APT, which is beneath an oxygen enrichment. The clear evidence of the S interlayer confirms the hard and soft acids and bases principle.

The peer review history for this article is available at: https://publons.com/publon/10.1108/ILT-01-2020-0035/

This paper is devoted to prepare micro-cone structure with variable cross-section size by Stereo Lithography Appearance (SLA)-based 3D additive manufacturing technology. It is mainly focused on analyzing the forming mechanism of equipment and factors affecting the forming quality and accuracy, investigating the influence of forming process parameters on the printing quality and optimization of the printing quality. This study is expected to provide a µ-SLA surface preparation technology and process parameters selection with low cost, high precision and short preparation period for microstructure forming.

The µ-SLA process is optimized based on the variable cross-section micro-cone structure printing. Multi-index analysis method was used to analyze the influence of process parameters. The process parameter influencing order is determined and validated with flawless micro array structure.

After the optimization analysis of the top diameter size, the bottom diameter size and the overall height, the influence order of the printing process parameters on the quality of the micro-cone forming is: exposure time (B), print layer thickness (A) and number of vibrations (C). The optimal scheme is A1B3C1, that is, the layer thickness of 5 µm, the exposure time of 3000 ms and the vibration of 64x. At this time, the cone structure with the bottom diameter of 50 µm and the cone angle of 5° could obtain a better surface structure.

This study is expected to provide a µ-SLA surface preparation technology and process parameters selection with low cost, high precision and short preparation period for microstructure forming.

Evaluating warfighter lethality is a critical aspect of military performance. Raw metrics such as marksmanship speed and accuracy can provide some insight, yet interpreting subtle differences can be challenging. For example, is a speed difference of 300 milliseconds more important than a 10% accuracy difference on the same drill? Marksmanship evaluations must have objective methods to differentiate between critical factors while maintaining a holistic view of human performance.

Monte Carlo simulations are one method to circumvent speed/accuracy trade-offs within marksmanship evaluations. They can accommodate both speed and accuracy implications simultaneously without needing to hold one constant for the sake of the other. Moreover, Monte Carlo simulations can incorporate variability as a key element of performance. This approach thus allows analysts to determine consistency of performance expectations when projecting future outcomes.

The review divides outcomes into both theoretical overview and practical implication sections. Each aspect of the Monte Carlo simulation can be addressed separately, reviewed and then incorporated as a potential component of small arms combat modeling. This application allows for new human performance practitioners to more quickly adopt the method for different applications.

Performance implications are often presented as inferential statistics. By using the Monte Carlo simulations, practitioners can present outcomes in terms of lethality. This method should help convey the impact of any marksmanship evaluation to senior leadership better than current inferential statistics, such as effect size measures.

This study aims to provide a comprehensive overview of the current state of the art in powder bed fusion (PBF) techniques for additive manufacturing of multiple materials. It reviews the emerging technologies in PBF multimaterial printing and summarizes the latest simulation approaches for modeling them. The topic of “multimaterial PBF techniques” is still very new, undeveloped, and of interest to academia and industry on many levels.

This is a review paper. The study approach was to carefully search for and investigate notable works and peer-reviewed publications concerning multimaterial three-dimensional printing using PBF techniques. The current methodologies, as well as their advantages and disadvantages, are cross-compared through a systematic review.

The results show that the development of multimaterial PBF techniques is still in its infancy as many fundamental “research” questions have yet to be addressed before production. Experimentation has many limitations and is costly; therefore, modeling and simulation can be very helpful and is, of course, possible; however, it is heavily dependent on the material data and computational power, so it needs further development in future studies.

This work investigates the multimaterial PBF techniques and discusses the novel printing methods with practical examples. Our literature survey revealed that the number of accounts on the predictive modeling of stresses and optimizing laser scan strategies in multimaterial PBF is low with a (very) limited range of applications. To facilitate future developments in this direction, the key information of the simulation efforts and the state-of-the-art computational models of multimaterial PBF are provided.