scholarly journals Morphological stability of three-dimensional cementite rods in polycrystalline system: A phase-field analysis

2021 ◽  
Vol 77 ◽  
pp. 252-268
Author(s):  
Tobias Mittnacht ◽  
P.G. Kubendran Amos ◽  
Daniel Schneider ◽  
Britta Nestler
Keyword(s):  
Phase Field ◽  
Three Dimensional ◽  
Field Analysis ◽  
Morphological Stability ◽  
System A

3D-QSAR Studies of S-DABO Derivatives as Non-nucleoside HIV-1 Reverse Transcriptase Inhibitors

2019 ◽  
Vol 16 (8) ◽  
pp. 868-881
Author(s):  
Yueping Wang ◽  
Jie Chang ◽  
Jiangyuan Wang ◽  
Peng Zhong ◽  
Yufang Zhang ◽  
...  
Keyword(s):  
Reverse Transcriptase ◽  
Three Dimensional ◽  
Predictive Ability ◽  
3D Qsar ◽  
Binding Mode ◽  
Quantitative Structure Activity Relationship ◽  
Field Analysis ◽  
Reverse Transcriptase Inhibitors ◽  
Qsar Studies ◽  
Hiv 1

Background: S-dihydro-alkyloxy-benzyl-oxopyrimidines (S-DABOs) as non-nucleoside reverse transcriptase inhibitors have received considerable attention during the last decade due to their high potency against HIV-1. Methods: In this study, three-dimensional quantitative structure-activity relationship (3D-QSAR) of a series of 38 S-DABO analogues developed in our lab was studied using Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA). The Docking/MMFF94s computational protocol based on the co-crystallized complex (PDB ID: 1RT2) was used to determine the most probable binding mode and to obtain reliable conformations for molecular alignment. Statistically significant CoMFA (q2=0.766 and r2=0.949) and CoMSIA (q2=0.827 and r2=0.974) models were generated using the training set of 30 compounds on the basis of hybrid docking-based and ligand-based alignment. Results: The predictive ability of CoMFA and CoMSIA models was further validated using a test set of eight compounds with predictive r2 pred values of 0.843 and 0.723, respectively. Conclusion: The information obtained from the 3D contour maps can be used in designing new SDABO derivatives with improved HIV-1 inhibitory activity.

Other topics

2018 ◽  
Author(s):  
Ted Janssen ◽  
Gervais Chapuis ◽  
Marc de Boissieu
Keyword(s):  
Photonic Crystals ◽  
Crystal Morphology ◽  
Three Dimensional ◽  
Icosahedral Quasicrystal ◽  
Crystal Surfaces ◽  
Decagonal Quasicrystal ◽  
System A ◽  
Fundamental Law ◽  
Quasiperiodic Systems ◽  
Aperiodic Crystals

The law of rational indices to describe crystal faces was one of the most fundamental law of crystallography and is strongly linked to the three-dimensional periodicity of solids. This chapter describes how this fundamental law has to be revised and generalized in order to include the structures of aperiodic crystals. The generalization consists in using for each face a number of integers, with the number corresponding to the rank of the structure, that is, the number of integer indices necessary to characterize each of the diffracted intensities generated by the aperiodic system. A series of examples including incommensurate multiferroics, icosahedral crystals, and decagonal quaiscrystals illustrates this topic. Aperiodicity is also encountered in surfaces where the same generalization can be applied. The chapter discusses aperiodic crystal morphology, including icosahedral quasicrystal morphology, decagonal quasicrystal morphology, and aperiodic crystal surfaces; magnetic quasiperiodic systems; aperiodic photonic crystals; mesoscopic quasicrystals, and the mineral calaverite.

scholarly journals Phase-field modeling of grain evolutions in additive manufacturing from nucleation, growth, to coarsening

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Min Yang ◽  
Lu Wang ◽  
Wentao Yan
Keyword(s):  
Additive Manufacturing ◽  
Phase Field ◽  
Field Model ◽  
Three Dimensional ◽  
Phase Field Model ◽  
Nucleation Theory ◽  
Experimental Result ◽  
Classical Nucleation Theory ◽  
Validation Experiment ◽  
Powder Particles

AbstractA three-dimensional phase-field model is developed to simulate grain evolutions during powder-bed-fusion (PBF) additive manufacturing, while the physically-informed temperature profile is implemented from a thermal-fluid flow model. The phase-field model incorporates a nucleation model based on classical nucleation theory, as well as the initial grain structures of powder particles and substrate. The grain evolutions during the three-layer three-track PBF process are comprehensively reproduced, including grain nucleation and growth in molten pools, epitaxial growth from powder particles, substrate and previous tracks, grain re-melting and re-growth in overlapping zones, and grain coarsening in heat-affected zones. A validation experiment has been carried out, showing that the simulation results are consistent with the experimental results in the molten pool and grain morphologies. Furthermore, the grain refinement by adding nanoparticles is preliminarily reproduced and compared against the experimental result in literature.

Effect of co-existing external fields on a binary spinodal system: A phase-field study

2019 ◽  
Vol 132 ◽  
pp. 236-243
Author(s):  
Rupesh Chafle ◽  
Somnath Bhowmick ◽  
Rajdip Mukherjee
Keyword(s):  
Field Study ◽  
Phase Field ◽  
External Fields ◽  
System A

Fabrication of Three-Dimensional Micro-Structures with Two-Photon Absorption by Femtosecond Laser

2006 ◽  
Vol 532-533 ◽  
pp. 568-571
Author(s):  
Ming Zhou ◽  
Hai Feng Yang ◽  
Li Peng Liu ◽  
Lan Cai
Keyword(s):  
Photonic Crystal ◽  
Femtosecond Laser ◽  
Detection System ◽  
Three Dimensional ◽  
Photon Absorption ◽  
Micro Fabrication ◽  
Two Photon Absorption ◽  
Two Photon ◽  
Photo Polymerization ◽  
System A

The photo-polymerization induced by Two-Photon Absorption (TPA) is tightly confined in the focus because the efficiency of TPA is proportional to the square of intensity. Three-dimensional (3D) micro-fabrication can be achieved by controlling the movement of the focus. Based on this theory, a system for 3D-micro-fabrication with femtosecond laser is proposed. The system consists of a laser system, a microscope system, a real-time detection system and a 3D-movement system, etc. The precision of micro-machining reaches a level down to 700nm linewidth. The line width was inversely proportional to the fabrication speed, but proportional to laser power and NA. The experiment results were simulated, beam waist of 0.413μm and TPA cross section of 2×10-54cm4s was obtained. While we tried to optimize parameters, we also did some research about its applications. With TPA photo-polymerization by means of our experimental system, 3D photonic crystal of wood-pile structure twelve layers and photonic crystal fiber are manufactured. These results proved that the micro-fabrication system of TPA can not only obtain the resolution down to sub-micron level, but also realize real 3D micro-fabrication.

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