Polyethylene Glycol Adsorption on Silica:  From Bulk Phase Behavior to Surface Phase Diagram

Langmuir ◽  
2007 ◽  
Vol 23 (12) ◽  
pp. 6631-6637 ◽  
Author(s):  
Nawal Derkaoui ◽  
Sylvère Said ◽  
Yves Grohens ◽  
René Olier ◽  
Mireille Privat
Keyword(s):  
Phase Diagram ◽  
Polyethylene Glycol ◽  
Phase Behavior ◽  
Bulk Phase ◽  
Surface Phase

Bulk phase behavior and interfacial properties of binary mixtures of Lennard-Jones chains and solvent: a Density Functional Theory Study

Soft Matter ◽  
2022 ◽  
Author(s):  
Sergei A Egorov
Keyword(s):  
Phase Diagram ◽  
Density Functional Theory ◽  
Phase Behavior ◽  
Binary Mixtures ◽  
Density Functional ◽  
Interfacial Properties ◽  
Bulk Phase ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Lennard Jones

A Density Functional Theory study is performed to analyze both bulk and interfacial properties of solvent-polymer binary mixtures. The effects of increasing polymer chain length on the bulk phase diagram...

scholarly journals Bulk phase behavior of lithium imide–metal nitride ammonia decomposition catalysts

2018 ◽  
Vol 20 (35) ◽  
pp. 22689-22697 ◽  
Author(s):  
Joshua W. Makepeace ◽  
Thomas J. Wood ◽  
Phillip L. Marks ◽  
Ronald I. Smith ◽  
Claire A. Murray ◽  
...  
Keyword(s):  
Phase Behavior ◽  
Powder Diffraction ◽  
Ammonia Decomposition ◽  
Bulk Phase ◽  
Metal Nitride ◽  
X Ray ◽  
Composite Catalysts ◽  
Production Of Hydrogen ◽  
Lithium Imide

Lithium imide is a promising new catalyst for the production of hydrogen from ammonia. This study reports the use of neutron and X-ray powder diffraction to investigate the presence of ternary nitrides in lithium-imide/metal nitride composite catalysts.

scholarly journals Phase Behavior of Melts of Diblock-Copolymers with One Charged Block

Polymers ◽  
2019 ◽  
Vol 11 (6) ◽  
pp. 1027 ◽  
Author(s):  
Alexey A. Gavrilov ◽  
Alexander V. Chertovich ◽  
Igor I. Potemkin
Keyword(s):  
Phase Diagram ◽  
Phase Behavior ◽  
Electrostatic Interactions ◽  
Diblock Copolymers ◽  
Volume Fraction ◽  
Microphase Separation ◽  
Dissipative Particle Dynamics ◽  
Homogeneous Structure ◽  
Electrostatic Energy ◽  
Ordered Structures

In this work, we investigated the phase behavior of melts of block-copolymers with one charged block by means of dissipative particle dynamics with explicit electrostatic interactions. We assumed that all the Flory–Huggins χ parameters were equal to 0. We showed that the charge- correlation attraction solely can cause microphase separation with a long-range order; a phase diagram was constructed by varying the volume fraction of the uncharged block and the electrostatic interaction parameter λ (dimensionless Bjerrum length). The obtained phase diagram was compared to the phase diagram of “equivalent” neutral diblock-copolymers with the non-zero χ-parameter between the beads of different blocks. The neutral copolymers were constructed by grafting the counterions to the corresponding co-ions of the charged block with further switching off the electrostatic interactions. Surprisingly, the differences between these phase diagrams are rather subtle; the same phases in the same order are observed, and the positions of the order-disorder transition ODT points are similar if the λ-parameter is considered as an “effective” χ-parameter. Next, we studied the position of the ODT for lamellar structure depending on the chain length N. It turned out that while for the uncharged diblock copolymer the product χcrN was almost independent of N, for the diblock copolymers with one charged block we observed a significant increase in λcrN upon increasing N. This can be attributed to the fact that the counterion entropy prevents the formation of ordered structures, and its influence is more pronounced for longer chains since they undergo the transition to ordered structures at smaller values of λ, when the electrostatic energy becomes comparable to kbT. This was supported by studying the ODT in diblock-copolymers with charged blocks and counterions cross-linked to the charged monomer units. The ODT for such systems was observed at significantly lower values of λ, with the difference being more pronounced at longer chain lengths N. The fact that the microphase separation is observed even at zero Flory–Huggins parameter can be used for the creation of “high-χ” copolymers: The incorporation of charged groups (for example, ionic liquids) can significantly increase the segregation strength. The diffusion of counterions in the obtained ordered structures was studied and compared to the case of a system with the same number of charged groups but a homogeneous structure; the diffusion coefficient along the lamellar plane was found to be higher than in any direction in the homogeneous structure.

Phase behavior of AB/CD diblock copolymer blends via coarse-grained simulation

Soft Matter ◽  
2020 ◽  
Vol 16 (12) ◽  
pp. 3069-3081
Author(s):  
Iman Ahmadian ◽  
Andrew J. Peters
Keyword(s):  
Phase Diagram ◽  
Phase Behavior ◽  
Diblock Copolymer ◽  
Coarse Grained ◽  
Copolymer Blends

A–B/C–D diblock copolymer blends with negative χBC were investigated using DPD. Novel morphologies were found and a phase diagram produced.

scholarly journals Surface phase diagram and stability of (001) and (111)LiMn2O4spinel oxides

2015 ◽  
Vol 92 (11) ◽  
Author(s):  
Soo Kim ◽  
Muratahan Aykol ◽  
C. Wolverton
Keyword(s):  
Phase Diagram ◽  
Surface Phase

Rigid linear particles confined on a spherical surface: Phase diagram of nematic defect states

2014 ◽  
Vol 141 (24) ◽  
pp. 244901 ◽  
Author(s):  
Qin Liang ◽  
Shiwei Ye ◽  
Pingwen Zhang ◽  
Jeff Z. Y. Chen
Keyword(s):  
Phase Diagram ◽  
Spherical Surface ◽  
Surface Phase ◽  
Defect States

scholarly journals Computational design of CO-tolerant Pt3M anode electrocatalysts for proton-exchange membrane fuel cells

2019 ◽  
Vol 21 (7) ◽  
pp. 4046-4052 ◽  
Author(s):  
Yulu Liu ◽  
Zhiyao Duan ◽  
Graeme Henkelman
Keyword(s):  
Phase Diagram ◽  
Fuel Cells ◽  
Co Oxidation ◽  
Proton Exchange Membrane ◽  
Computational Design ◽  
Proton Exchange ◽  
Surface Phase ◽  
Anode Electrocatalysts ◽  
Exchange Membrane

Surface phase diagram for Pt3Mo indicating suitable conditions for CO oxidation.

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