Phase behavior of linear heterogeneous trimers on a square lattice

2011 ◽  
Vol 135 (19) ◽  
pp. 194702 ◽  
Author(s):  
W. Rżysko ◽  
M. Borówko
Keyword(s):  
Phase Behavior ◽  
Square Lattice

Phase diversity in an adsorption model of an additive binary gas mixture for all sets of lateral interactions

2018 ◽  
Vol 20 (15) ◽  
pp. 10359-10368 ◽  
Author(s):  
V. F. Fefelov ◽  
A. V. Myshlyavtsev ◽  
M. D. Myshlyavtseva
Keyword(s):  
Phase Behavior ◽  
Square Lattice ◽  
Complete Analysis ◽  
Gas Mixture ◽  
Lateral Interactions ◽  
Adsorption Model ◽  
Adsorbed Molecules ◽  
Phase Diversity ◽  
Binary Gas Mixture ◽  
Different Types

Complete analysis of phase behavior of an adsorption model of a binary gas mixture on a square lattice was carried out for all possible sets of lateral interactions between nearest adsorbed molecules of the same type and no interaction between adsorbed molecules of different types.

Phase behavior of unsymmetrical dimers on a square lattice

2006 ◽  
Vol 600 (4) ◽  
pp. 890-896 ◽  
Author(s):  
W. Rżysko ◽  
M. Borówko
Keyword(s):  
Phase Behavior ◽  
Square Lattice

Phase behavior of cationic and anionic surfactants at low concentrations

1992 ◽  
Vol 50 (1) ◽  
pp. 694-695
Author(s):  
E. Naranjo
Keyword(s):  
Phase Behavior ◽  
Structural Characterization ◽  
Dynamic Systems ◽  
Anionic Surfactants ◽  
Intermolecular Forces ◽  
Stable Form ◽  
Surfactant Mixtures ◽  
Low Concentrations ◽  
Cationic And Anionic Surfactants ◽  
General Method

Equilibrium vesicles, those which are the stable form of aggregation and form spontaneously on mixing surfactant with water, have never been demonstrated in single component bilayers and only rarely in lipid or surfactant mixtures. Designing a simple and general method for producing spontaneous and stable vesicles depends on a better understanding of the thermodynamics of aggregation, the interplay of intermolecular forces in surfactants, and an efficient way of doing structural characterization in dynamic systems.

Solution Properties and Phase Behavior of Ammonium Hexylene Octyl Succinate in Water and Water-Oil System

1970 ◽  
Vol 3 (1) ◽  
Author(s):  
Md. Hamidul Kabir ◽  
Ravshan Makhkamov ◽  
Shaila Kabir
Keyword(s):  
Critical Micelle Concentration ◽  
Phase Behavior ◽  
Liquid Crystalline ◽  
Carbon Number ◽  
Phase Region ◽  
Solution Properties ◽  
Middle Phase ◽  
Two Phase ◽  
Lamellar Liquid Crystal ◽  
Drug Ingredient

The solution properties and phase behavior of ammonium hexylene octyl succinate (HOS) was investigated in water and water-oil system. The critical micelle concentration (CMC) of HOS is lower than that of anionic surfactants having same carbon number in the lipophilic part. The phase diagrams of a water/ HOS system and water/ HOS/ C10EO8/ dodecane system were also constructed. Above critical micelle concentration, the surfactant forms a normal micellar solution (Wm) at a low surfactant concentration whereas a lamellar liquid crystalline phase (La) dominates over a wide region through the formation of a two-phase region (La+W) in the binary system. The lamellar phase is arranged in the form of a biocompatible vesicle which is very significant for the drug delivery system. The surfactant tends to be hydrophilic when it is mixed with C10EO8 and a middle-phase microemulsion (D) is appeared in the water-surfactant-dodecane system where both the water and oil soluble drug ingredient can be incorporated in the form of a dispersion. Hence, mixing can tune the hydrophile-lipophile properties of the surfactant. Key words: Ammonium hexylene octyl succinate, mixed surfactant, lamellar liquid crystal, middle-phase microemulsion. Dhaka Univ. J. Pharm. Sci. Vol.3(1-2) 2004 The full text is of this article is available at the Dhaka Univ. J. Pharm. Sci. website

Influence of Flexible Side-Chains on the Breathing Phase Transition of Pillared Layer MOFs: A Force Field Investigation

2020 ◽  
Author(s):  
Julian Keupp ◽  
Johannes P. Dürholt ◽  
Rochus Schmid
Keyword(s):  
First Principles ◽  
Good Accuracy ◽  
Field Investigation ◽  
Square Lattice ◽  
Side Chain ◽  
Second Step ◽  
Side Chains ◽  
Dynamics Simulations ◽  
Complex Phenomena ◽  
Closed Pore

The prototypical pillared layer MOFs, formed by a square lattice of paddle-<br>wheel units and connected by dinitrogen pillars, can undergo a breathing phase<br>transition by a “wine-rack” type motion of the square lattice. We studied this not<br>yet fully understood behavior using an accurate first principles parameterized force<br>field (MOF-FF) for larger nanocrystallites on the example of Zn 2 (bdc) 2 (dabco) [bdc:<br>benzenedicarboxylate, dabco: (1,4-diazabicyclo[2.2.2]octane)] and found clear indi-<br>cations for an interface between a closed and an open pore phase traveling through<br>the system during the phase transformation [Adv. Theory Simul. 2019, 2, 11]. In<br>conventional simulations in small supercells this mechanism is prevented by periodic<br>boundary conditions (PBC), enforcing a synchronous transformation of the entire<br>crystal. Here, we extend this investigation to pillared layer MOFs with flexible<br>side-chains, attached to the linker. Such functionalized (fu-)MOFs are experimen-<br>tally known to have different properties with the side-chains acting as fixed guest<br>molecules. First, in order to extend the parameterization for such flexible groups,<br>1a new parametrization strategy for MOF-FF had to be developed, using a multi-<br>structure force based fit method. The resulting parametrization for a library of<br>fu-MOFs is then validated with respect to a set of reference systems and shows very<br>good accuracy. In the second step, a series of fu-MOFs with increasing side-chain<br>length is studied with respect to the influence of the side-chains on the breathing<br>behavior. For small supercells in PBC a systematic trend of the closed pore volume<br>with the chain length is observed. However, for a nanocrystallite model a distinct<br>interface between a closed and an open pore phase is visible only for the short chain<br>length, whereas for longer chains the interface broadens and a nearly concerted trans-<br>formation is observed. Only by molecular dynamics simulations using accurate force<br>fields such complex phenomena can be studied on a molecular level.

PHASE BEHAVIOR OF WATER FROM NATURAL GAS

2018 ◽  
Vol 17 (12) ◽  
pp. 2889-2894 ◽  
Author(s):  
Cristian Eparu ◽  
Sorin Neacsu ◽  
Alina Prundurel
Keyword(s):  
Natural Gas ◽  
Phase Behavior
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