Binodal
View article: Thermodynamic Origin of Photoinstability in the CH<sub>3</sub>NH<sub>3</sub>Pb(I<sub>1–<i>x</i></sub>Br<sub><i>x</i></sub>)<sub>3</sub> Hybrid Halide Perovskite Alloy
Thermodynamic Origin of Photoinstability in the CH<sub>3</sub>NH<sub>3</sub>Pb(I<sub>1–<i>x</i></sub>Br<sub><i>x</i></sub>)<sub>3</sub> Hybrid Halide Perovskite Alloy Open
The formation of solid-solutions of iodide, bromide, and chloride provides the means to control the structure, band gap, and stability of hybrid halide perovskite semiconductors for photovoltaic applications. We report a computational inve…
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Nonreciprocity as a generic route to traveling states Open
Significance Effective interactions that break action–reaction symmetry are ubiquitous in systems where interactions are mediated by a nonequilibrium environment. They are also the norm in the living world. By examining the dynamics of a d…
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Ruppeiner geometry, phase transitions, and the microstructure of charged AdS black holes Open
We present a novel approach for probing the microstructure of a thermodynamic system that combines thermodynamic phase transitions with the Ruppeiner scalar curvature. Originally considered for van der Waals fluids and charged black holes …
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Thermodynamics and Equations of State of Iron to 350 GPa and 6000 K Open
The equations of state for solid (with bcc, fcc, and hcp structures) and liquid phases of Fe were defined via simultaneous optimization of the heat capacity, bulk moduli, thermal expansion, and volume at room and higher temperatures. The c…
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Water Dynamics from THz Spectroscopy Reveal the Locus of a Liquid–Liquid Binodal Limit in Aqueous CaCO<sub>3</sub> Solutions Open
Many phenomena depend on CaCO 3 nucleation where the role of water remains enigmatic. Changes in THz absorption during the early stages of CaCO 3 nucleation evidence altered coupled motions of hydrated calcium and carbonate ions. The direc…
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Phase Diagram of Active Brownian Spheres: Crystallization and the Metastability of Motility-Induced Phase Separation Open
Motility-induced phase separation (MIPS), the phenomenon in which purely repulsive active particles undergo a liquid-gas phase separation, is among the simplest and most widely studied examples of a nonequilibrium phase transition. Here, w…
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Classical Nucleation Theory Description of Active Colloid Assembly Open
Nonaligning self-propelled particles with purely repulsive excluded volume interactions undergo athermal motility-induced phase separation into a dilute gas and a dense cluster phase. Here, we use enhanced sampling computational methods an…
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Effect of Solvent Quality on the Phase Behavior of Polyelectrolyte Complexes Open
The\nrole of polyelectrolyte–solvent interactions, among\nother non-Coulomb interactions, in dictating the thermodynamics and\nkinetics of polyelectrolyte complexation is prominent yet sparingly\nstudied. In this article, we present system…
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Widom Delta of Supercritical Gas–Liquid Coexistence Open
Density fluctuations and the Widom line are of great importance in understanding the critical phenomena and the behaviors of supercritical fluids (SCFs). We report on the direct classification of liquid-like and gas-like molecules coexisti…
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Effects of Non-Electrostatic Intermolecular Interactions on the Phase Behavior of pH-Sensitive Polyelectrolyte Complexes Open
Polyelectrolyte complexes (PECs) offer enormous material tunability and desirable functionalities, and consequently have found broad utility in biomedical and material industries. While poly(acrylic acid) (PAA) and poly( allylamine hydroch…
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Phase separation and coexistence of hydrodynamically interacting microswimmers Open
A striking feature of the collective behavior of spherical microswimmers is that for sufficiently strong self-propulsion they phase-separate into a dense cluster coexisting with a low-density disordered surrounding. Extending our previous …
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Ligand-Driven Coordination Sphere-Induced Engineering of Hybride Materials Constructed from PbCl<sub>2</sub> and Bis-Pyridyl Organic Linkers for Single-Component Light-Emitting Phosphors Open
We report design and structural characterization of six new coordination polymers fabricated from PbCl2 and a series of closely related bis-pyridyl ligands LI and HLII-HLVI, namely, [Pb2(LI)Cl4]n, [Pb(HLII)Cl2]n·nMeOH, [Pb(HLIII)Cl2]n·0.5 …
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Liquid Metastable Precursors of Ibuprofen as Aqueous Nucleation Intermediates Open
The nucleation mechanism of crystals of small organic molecules, postulated based on computer simulations, still lacks experimental evidence. In this study we designed an experimental approach to monitor the early stages of the crystalliza…
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Critical Drying of Liquids Open
We report a detailed simulation and classical density functional theory study of the drying transition in a realistic model fluid at a smooth substrate. This transition (in which the contact angle θ→180°) is shown to be critical for both s…
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Breakdown of the law of rectilinear diameter and related surprises in the liquid-vapor coexistence in systems of patchy particles Open
The phase diagram of molecular or colloidal systems depends strongly on the range and angular dependence of the interactions between the constituent particles. For instance, it is well known that the critical density of particles with “pat…
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Phase behavior of active Brownian disks, spheres, and dimers Open
In this paper we provide high precision estimates of the phase diagram of active Brownian particles. We extract coexisting densities from simulations of phase separated states in an elongated box (slab geometry) which minimizes finite-size…
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Stepwise on-surface dissymmetric reaction to construct binodal organometallic network Open
Dissymmetric reactions, which enable differentiated functionalization of equivalent sites within one molecule, have many potential applications in synthetic chemistry and materials science, but they are very challenging to achieve. Here, t…
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Integral equation theory of thermodynamics, pair structure, and growing static length scale in metastable hard sphere and Weeks-Chandler-Andersen fluids Open
We employ the Ornstein-Zernike integral equation theory with the Percus-Yevick (PY) and modified-Verlet (MV) closures to study the equilibrium structural and thermodynamic properties of metastable monodisperse hard sphere and continuous re…
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Analytical Solution to the Flory–Huggins Model Open
A self-consistent analytical solution for binodal concentrations of the two-component Flory-Huggins phase separation model is derived. We show that this form extends the validity of the Ginzburg-Landau expansion away from the critical poin…
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Anharmonicity and Phase Diagram of Magnesium Oxide in the Megabar Regime Open
With density functional molecular dynamics simulations, we computed the phase diagram of MgO from 50 to 2000 GPa up to 20 000 K. Via thermodynamic integration (TDI), we derive the Gibbs free energies of the B1, B2, and liquid phases and de…
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Effect of the surface charge distribution on the fluid phase behavior of charged colloids and proteins Open
A generic but simple model is presented to evaluate the effect of the heterogeneous surface charge distribution of proteins and zwitterionic nanoparticles on their thermodynamic phase behavior. By considering surface charges as continuous …
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Holographic entanglement entropy in the QCD phase diagram with a critical point Open
We calculate the holographic entanglement entropy for the holographic QCD\nphase diagram considered in [Knaute, Yaresko, K\\"ampfer (2017),\narXiv:1702.06731] and explore the resulting qualitative behavior over the\ntemperature-chemical po…
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Extended Law of Corresponding States Applied to Solvent Isotope Effect on a Globular Protein Open
Investigating proteins with techniques such as NMR or neutron scattering frequently requires the partial or complete substitution of D2O for H2O as a solvent, often tacitly assuming that such a solvent substitution does not significantly a…
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Series of Cadmium(II) Coordination Polymers Based on a Versatile Multi-N-Donor Tecton or Mixed Carboxylate Ligands: Synthesis, Structure, and Selectively Sensing Property Open
Five Cd(II) metal-organic frameworks (MOFs), [Cd(HL)2] (1), [Cd(HL)2(H2O)2] (2), [Cd3(HL)2(obda)2] (3), [Cd2(HL)2(ohmbda)(DMA)(H2O)] (4), and [Cd2(HL)(btc)(H2O)2]·3H2O (5), were prepared by reactions of Cd(NO3)2·4H2O with 1-(1H-imidazol-4-…
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Revising Concepts on Liquid–Liquid Extraction: Data Treatment and Data Reliability Open
The intention of this article is to clarify some concepts and relevant aspects of the experimental determination and treatment of liquid–liquid equilibrium data for ternary systems. Distinction is made between solubility curve and binodal …
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Predicted melt curve and liquid-state transport properties of TATB from molecular dynamics simulations Open
The melt curve and the liquid-state transport properties shear viscosity, self-diffusion coefficient and thermal conductivity of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) were predicted using all-atom molecular dynamics simulations. The …
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Scaling Laws and Critical Properties for fcc and hcp Metals Open
The determination of the critical parameters of metals has remained particularly challenging both experimentally, because of the very large temperatures involved, and theoretically, because of the many-body interactions that take place in …
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Study of Liquid–Liquid Equilibrium of Aqueous Two-Phase Systems Based on Ethyl Lactate and Partitioning of Rutin and Quercetin Open
Two ethyl lactate (EL)-based aqueous two-phase systems (ATPSs) were studied at T = 298.15 K and atmospheric pressure. Sodium tartrate and potassium sodium tartrate organic salts have been used to form biphasic systems. To assess the phase …
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Communication: Re-entrant limits of stability of the liquid phase and the Speedy scenario in colloidal model systems Open
A re-entrant gas-liquid spinodal was proposed as a possible explanation of the apparent divergence of the compressibility and specific heat off supercooling water. Such a counter-intuitive possibility, e.g., a liquid that becomes unstable …
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Thermodynamic Modeling and Validation of the Temperature Influence in Ternary Phase Polymer Systems Open
The effect of the temperature, as a process variable in the fabrication of polymeric membranes by the non-solvent induced phase separation (NIPS) technique, has been scarcely studied. In the present work, we studied the influence of temper…