scholarly journals Evolutionary Switches Structural Transitions via Coarse-Grained Models

2020 ◽  
Vol 27 (2) ◽  
pp. 189-199
Author(s):  
Francesco Delfino ◽  
Yuri Porozov ◽  
Eugene Stepanov ◽  
Gaik Tamazian ◽  
Valentina Tozzini
Keyword(s):  
Coarse Grained ◽  
Structural Transitions

Interlocking order parameter fluctuations in structural transitions between adsorbed polymer phases

2016 ◽  
Vol 18 (3) ◽  
pp. 2143-2151 ◽  
Author(s):  
Paulo H. L. Martins ◽  
Michael Bachmann
Keyword(s):  
Lattice Model ◽  
Order Parameter ◽  
Thermal Conditions ◽  
Coarse Grained ◽  
Chain Growth ◽  
Structural Transitions ◽  
Contact Density ◽  
Adsorbed Polymer

By means of contact-density chain-growth simulations of a simple coarse-grained lattice model for a polymer grafted at a solid homogeneous substrate, we investigate the complementary behavior of the numbers of surface–monomer and monomer–monomer contacts under various solvent and thermal conditions.

scholarly journals Structural transitions at electrodes, immersed in simple ionic liquid models

Soft Matter ◽  
2021 ◽  
Vol 17 (14) ◽  
pp. 3876-3885
Author(s):  
Hongduo Lu ◽  
Samuel Stenberg ◽  
Clifford E. Woodward ◽  
Jan Forsman
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquid ◽  
Phase Transitions ◽  
Density Functional ◽  
Dft Method ◽  
Coarse Grained ◽  
Fluid Models ◽  
Structural Transitions ◽  
Functional Theory

We used a recently developed classical Density Functional Theory (DFT) method to study the structures, phase transitions, and electrochemical behaviours of two coarse-grained ionic fluid models, in the presence of a perfectly conducting model electrode.

scholarly journals Adsorption on Ligand-Tethered Nanoparticles

2021 ◽  
Vol 22 (16) ◽  
pp. 8810
Author(s):  
Małgorzata Borówko ◽  
Tomasz Staszewski
Keyword(s):  
Molecular Dynamics ◽  
Adsorption Isotherm ◽  
Molecular Dynamics Simulations ◽  
Polymer Coatings ◽  
Coarse Grained ◽  
Interaction Parameters ◽  
Structural Transitions ◽  
Excess Adsorption ◽  
The Core ◽  
Dynamics Simulations

We use coarse-grained molecular dynamics simulations to study adsorption on ligand-tethered particles. Nanoparticles with attached flexible and stiff ligands are considered. We discuss how the excess adsorption isotherm, the thickness of the polymer corona, and its morphology depend on the number of ligands, their length, the size of the core, and the interaction parameters. We investigate the adsorption-induced structural transitions of polymer coatings. The behavior of systems involving curved and flat “brushes” is compared.

The Alteration of the Pore Spaces in Sandstones

1973 ◽  
Vol 31 ◽  
pp. 210-211
Author(s):  
R. E. Ferrell ◽  
G. G. Paulson
Keyword(s):  
Electron Microscope ◽  
Scanning Electron Microscope ◽  
The Other ◽  
Coarse Grained ◽  
Depositional Fabric ◽  
Soluble Components ◽  
Scanning Electron ◽  
Shape And Size

The pore spaces in sandstones are the result of the original depositional fabric and the degree of post-depositional alteration that the rock has experienced. The largest pore volumes are present in coarse-grained, well-sorted materials with high sphericity. The chief mechanisms which alter the shape and size of the pores are precipitation of cementing agents and the dissolution of soluble components. Each process may operate alone or in combination with the other, or there may be several generations of cementation and solution.The scanning electron microscope has ‘been used in this study to reveal the morphology of the pore spaces in a variety of moderate porosity, orthoquartzites.

On the Origin of the Microscystalline Structure in Rapidly Solidified IN-100 Powder

1977 ◽  
Vol 35 ◽  
pp. 260-261
Author(s):  
J. M. Walsh ◽  
K. P. Gumz ◽  
J. C. Whittles ◽  
B. H. Kear
Keyword(s):  
The Other ◽  
Coarse Grained ◽  
Microcrystalline Structure ◽  
Routine Examination ◽  
Atomization Process ◽  
Centrifugal Atomization ◽  
Splat Quenching ◽  
Powder Particles ◽  
Dendritic Microstructures ◽  
Rapidly Solidified

During a routine examination of the microstructure of rapidly solidified IN-100 powder, produced by a newly-developed centrifugal atomization process1, essentially two distinct types of microstructure were identified. When a high melt superheat is maintained during atomization, the powder particles are predominantly coarse-grained, equiaxed or columnar, with distinctly dendritic microstructures, Figs, la and 4a. On the other hand, when the melt superheat is reduced by increasing the heat flow to the disc of the rotary atomizer, the powder particles are predominantly microcrystalline in character, with typically one dendrite per grain, Figs, lb and 4b. In what follows, evidence is presented that strongly supports the view that the unusual microcrystalline structure has its origin in dendrite erosion occurring in a 'mushy zone' of dynamic solidification on the disc of the rotary atomizer.The critical observations were made on atomized material that had undergone 'splat-quenching' on previously solidified, chilled substrate particles.

Correlation between dislocation, grain boundary and interface of duplex SS in stress corrosion cracking(SCC)

1990 ◽  
Vol 48 (4) ◽  
pp. 928-929
Author(s):  
Wang Zheng-fang ◽  
Z.F. Wang
Keyword(s):  
Stainless Steel ◽  
Thermal Cycle ◽  
Secondary Phase ◽  
Corrosion Cracking ◽  
Coarse Grained ◽  
Test Environment ◽  
Fine Grained ◽  
Evaluation Test ◽  
Welding Thermal Cycle ◽  
Micro Analysis

The main purpose of this study highlights on the evaluation of chloride SCC resistance of the material,duplex stainless steel,OOCr18Ni5Mo3Si2 (18-5Mo) and its welded coarse grained zone(CGZ).18-5Mo is a dual phases (A+F) stainless steel with yield strength:512N/mm2 .The proportion of secondary Phase(A phase) accounts for 30-35% of the total with fine grained and homogeneously distributed A and F phases(Fig.1).After being welded by a specific welding thermal cycle to the material,i.e. Tmax=1350°C and t8/5=20s,microstructure may change from fine grained morphology to coarse grained morphology and from homogeneously distributed of A phase to a concentration of A phase(Fig.2).Meanwhile,the proportion of A phase reduced from 35% to 5-10°o.For this reason it is known as welded coarse grained zone(CGZ).In association with difference of microstructure between base metal and welded CGZ,so chloride SCC resistance also differ from each other.Test procedures:Constant load tensile test(CLTT) were performed for recording Esce-t curve by which corrosion cracking growth can be described, tf,fractured time,can also be recorded by the test which is taken as a electrochemical behavior and mechanical property for SCC resistance evaluation. Test environment:143°C boiling 42%MgCl2 solution is used.Besides, micro analysis were conducted with light microscopy(LM),SEM,TEM,and Auger energy spectrum(AES) so as to reveal the correlation between the data generated by the CLTT results and micro analysis.

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