Mesoscopic study of the ternary phase diagram of the PS–PB–PtBMA triblock copolymer: modification of the phase structure by the composition effect

Soft Matter ◽  
2018 ◽  
Vol 14 (4) ◽  
pp. 508-520 ◽  
Author(s):  
David Alfredo González-Pizarro ◽  
Cesar Soto-Figueroa ◽  
María del Rosario Rodríguez-Hidalgo ◽  
Luis Vicente
Keyword(s):  
Phase Diagram ◽  
Triblock Copolymer ◽  
Ternary Phase ◽  
Ternary Phase Diagram ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Coarse Grained ◽  
Butyl Methacrylate ◽  
Composition Effect ◽  
Ordered Nanostructures

We explored in detail the ordered nanostructures and the ternary phase diagram of the polystyrene–polybutadiene–poly(tert-butyl methacrylate) (PS–PB–PtBMA) triblock copolymer via dissipative particle dynamics (DPD) simulations and coarse-grained models.

Using phase boundary mapping to resolve discrepancies in the Mg2Si–Mg2Sn miscibility gap

2021 ◽  
Author(s):  
Rachel Orenstein ◽  
James P. Male ◽  
Michael Toriyama ◽  
Shashwat Anand ◽  
G. Jeffrey Snyder
Keyword(s):  
Phase Diagram ◽  
Phase Boundary ◽  
Ternary Phase ◽  
Ternary Phase Diagram ◽  
Miscibility Gap ◽  
Boundary Mapping

A new understanding of the MgSi–MgSn miscibility gap is reached through phase boundary mapping the Mg–Si–Sn ternary phase diagram.

scholarly journals Dissipative Particle Dynamics Study on Interfacial Properties of Symmetric Ternary Polymeric Blends

Polymers ◽  
2021 ◽  
Vol 13 (9) ◽  
pp. 1516
Author(s):  
Dongmei Liu ◽  
Kai Gong ◽  
Ye Lin ◽  
Tao Liu ◽  
Yu Liu ◽  
...  
Keyword(s):  
Interfacial Tension ◽  
Chain Length ◽  
Triblock Copolymer ◽  
Diblock Copolymers ◽  
Triblock Copolymers ◽  
Dissipative Particle Dynamics ◽  
Interfacial Properties ◽  
Particle Dynamics ◽  
Polymeric Blends ◽  
Polymer Component

We investigated the interfacial properties of symmetric ternary An/AmBm/Bn and An/Am/2BmAm/2/Bn polymeric blends by means of dissipative particle dynamics (DPD) simulations. We systematically analyzed the effects of composition, chain length, and concentration of the copolymers on the interfacial tensions, interfacial widths, and the structures of each polymer component in the blends. Our simulations show that: (i) the efficiency of the copolymers in reducing the interfacial tension is highly dependent on their compositions. The triblock copolymers are more effective in reducing the interfacial tension compared to that of the diblock copolymers at the same chain length and concentration; (ii) the interfacial tension of the blends increases with increases in the triblock copolymer chain length, which indicates that the triblock copolymers with a shorter chain length exhibit a better performance as the compatibilizers compared to that of their counterparts with longer chain lengths; and (iii) elevating the triblock copolymer concentration can promote copolymer enrichment at the center of the interface, which enlarges the width of the phase interfaces and reduces the interfacial tension. These findings illustrate the correlations between the efficiency of copolymer compatibilizers and their detailed molecular parameters.

Calculation of phase diagrams and thermodynamic properties of 14 additive and reciprocal ternary systems containing Li2CO3, Na2CO3, K2CO3, Li2SO4, Na2SO4, K2SO4, LiOH, NaOH, and KOH

1984 ◽  
Vol 62 (3) ◽  
pp. 457-474 ◽  
Author(s):  
A. D. Pelton ◽  
C. W. Bale ◽  
P. L. Lin
Keyword(s):  
Phase Diagram ◽  
Thermodynamic Properties ◽  
Molten Salt ◽  
Phase Diagrams ◽  
Binary Systems ◽  
Ternary Phase ◽  
Ternary Phase Diagram ◽  
Ternary Systems ◽  
Maximum Error ◽  
Critical Assessment

Phase diagrams and thermodynamic properties of five additive molten salt ternary systems and nine reciprocal molten salt ternary systems containing the ions Li+, Na+, [Formula: see text], OH− are calculated from the thermodynamic properties of their binary subsystems which were obtained previously by a critical assessment of the thermodynamic data and the phase diagrams in these binary systems. Thermodynamic properties of ternary liquid phases are estimated from the binary properties by means of the Conformal Ionic Solution Theory. The ternary phase diagrams are then calculated from these thermodynamic properties by means of computer programs designed for the purpose. It is found that a ternary phase diagram can generally be calculated in this way with a maximum error about twice that of the maximum error in the binary phase diagrams upon which the calculations are based. If, in addition, some reliable ternary phase diagram measurements are available, these can be used to obtain small ternary correction terms. In this way, ternary phase diagram measurements can be smoothed and the isotherms drawn in a thermodynamically correct way. The thermodynamic approach permits experimental data to be critically assessed in the light of thermodynamic principles and accepted solution models. A critical assessment of error limits on all the calculated ternary diagrams is made, and suggestions as to which composition regions merit further experimental study are given.

scholarly journals Part II. Model for the Protective Coating Formation During Hot Dip Galvanizing/ Część II. Model Formowania Powłoki Ochronnej Podczas Cynkowania Ogniowego

2014 ◽  
Vol 59 (4) ◽  
pp. 1393-1404 ◽  
Author(s):  
W. Wołczynski ◽  
Z. Pogoda ◽  
G. Garzeł ◽  
B. Kucharska ◽  
A. Sypien ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Mass Balance ◽  
Protective Coating ◽  
Mathematical Description ◽  
Ternary Phase ◽  
Ternary Phase Diagram ◽  
Solute Redistribution ◽  
Zinc Bath ◽  
Flux System ◽  
Coating Formation

Abstract A mathematical description for the (Zn) - coating formation with the presence of flux in the zinc bath is presented. This description includes the progressive vanishing of the products of the flux disintegration. A function which expresses the flux vanishing is formulated. The solidification of some phase sub-layers in the (Zn) - coating is considered with the use of a hypothetical pseudo-ternary phase diagram Fe-Zn-flux. Some relationships are formulated to define the varying Zn - solute redistribution as observed across the sub-layers. The relationships are based on the mass balance analyzed for the coating / bath / flux system. An amount of the growing phase in a given sub-layers is also defined mathematically.

Formation of Salicylic Acid/4,4′-Dipyridyl Cocrystals Based on the Ternary Phase Diagram

2015 ◽  
Vol 38 (6) ◽  
pp. 1073-1080 ◽  
Author(s):  
Kyeong-Sill Lee ◽  
Kwang-Joo Kim ◽  
Joachim Ulrich
Keyword(s):  
Phase Diagram ◽  
Salicylic Acid ◽  
Ternary Phase ◽  
Ternary Phase Diagram

THE SIMULATION OF POLYSTYRENE/NANOPARTICLES COMPOSITE MICROSPHERES USING DISSIPATIVE PARTICLE DYNAMICS

2013 ◽  
Vol 12 (02) ◽  
pp. 1250111 ◽  
Author(s):  
HAILONG XU ◽  
QIUYU ZHANG ◽  
HEPENG ZHANG ◽  
BAOLIANG ZHANG ◽  
CHANGJIE YIN
Keyword(s):  
Dissipative Particle Dynamics ◽  
Sodium Dodecyl ◽  
Coarse Graining ◽  
Particle Dynamics ◽  
Coarse Grained ◽  
Polystyrene Nanoparticles ◽  
Coarse Grained Model ◽  
Composite Microspheres ◽  
Polystyrene Matrix ◽  
Materials Studio

Dissipative particle dynamics (DPD) was initially used to simulate the polystyrene/nanoparticle composite microspheres (PNCM) in this paper. The coarse graining model of PNCM was established. And the DPD parameterization of the model was represented in detail. The DPD repulsion parameters were calculated from the cohesive energy density which could be calculated by amorphous modules in Materials Studio. The equilibrium configuration of the simulated PNCM shows that the nanoparticles were actually "modified" with oleic acid and the modified nanoparticles were embedded in the bulk of polystyrene. As sodium dodecyl sulfate (SDS) was located in the interface between water and polystyrene, the hydrophilic head of SDS stretched into water while the hydrophobic tailed into polystyrene. All simulated phenomena were consistent with the experimental results in preparation of polystyrene/nanoparticles composite microspheres. The effect of surface modification of nanoparticles on its dispersion in polystyrene matrix was also studied by adjusting the interaction parameters between the OA and NP beads. The final results indicated that the nanoparticles removed from the core of composite microsphere to the surface with increase of a OA-NP . All the simulated results demonstrated that our coarse–grained model was reasonable.

scholarly journals The U-Pu-C ternary phase diagram below 50 atomic percent carbon

1963 ◽  
Vol 9 (2) ◽  
pp. 128-136 ◽  
Author(s):  
S. Rosen ◽  
M.V. Nevitt ◽  
J.J. Barker
Keyword(s):  
Phase Diagram ◽  
Ternary Phase ◽  
Ternary Phase Diagram ◽  
Atomic Percent
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