We explore an idealized theoretical model for ion transport within highly asymmetric ionic liquid mixtures. A primitive model-inspired system serves as a representative materials (such crystalline salts) which quench to form disordered, partially arrested phases. Self-consistent generalized Langevin equation theory is applied understand the connection between size ratio of charge-matched salts and their average mobility. Within this model, we identify novel glassy states where one two...

This paper presents a recently developed theory of colloid dynamics as an alternative approach to the description phenomena dynamic arrest in monodisperse colloidal systems. Such theory, referred self-consistent generalized Langevin equation (SCGLE) was devised describe tracer and collective diffusion properties dispersions short- intermediate-time regimes. Its character, however, introduces nonlinear feedback, leading prediction these systems, similar that exhibited by well-established mode...

A nonequilibrium extension of Onsager's canonical theory thermal fluctuations is employed to derive a self-consistent for the description statistical properties instantaneous local concentration profile $n(\mathbf{r},t)$ colloidal liquid in terms coupled time-evolution equations its mean value $\overline{n}(\mathbf{r},t)$ and covariance...

The non-equilibrium self-consistent generalized Langevin equation theory of colloid dynamics is used to describe the non-stationary aging processes occurring in a suddenly quenched model colloidal liquid with hard-sphere plus short-ranged attractive interactions, whose static structure factor and van Hove function evolve irreversibly from initial conditions before quench final, dynamically arrested state. comparison our numerical results available simulation data are highly encouraging.

We report a systematic molecular dynamics study of the isochoric equilibration hard-sphere fluids in their metastable regime close to glass transition. The thermalization process starts with system prepared nonequilibrium state desired final volume fraction $\ensuremath{\phi}$ for which we can obtain well-defined static structure factor ${S}_{0}(k;\ensuremath{\phi})$. evolution $\ensuremath{\alpha}$-relaxation time ${\ensuremath{\tau}}_{\ensuremath{\alpha}}(k)$ and long-time self-diffusion...

One of the main elements self-consistent generalized Langevin equation (SCGLE) theory colloid dynamics [Phys. Rev. E 62, 3382 (2000); 72, 031107 (2005)] is introduction exact short-time moment conditions in its formulation. The need to previously calculate these properties constitutes a practical barrier for application. In this Brief Report, we report that simplified version theory, which information eliminated, leads same results intermediate and long-time regimes. Deviations are only...

We employ the principle of dynamic equivalence between soft-sphere and hard-sphere fluids [Phys. Rev. E 68, 011405 (2003)] to describe interplay effects varying density n, temperature T, softness (characterized by a parameter ν(-1)) on dynamics glass-forming liquids in terms simple scaling rules. The main prediction is existence universality class associated with fluid, constituted systems whose parameters depend ν only through reduced n*≡nσ(HS)(T*,ν). A number properties observed recent...

The recently developed nonequilibrium extension of the self-consistent generalized Langevin equation theory irreversible relaxation [Ram\'{\i}rez-Gonz\'alez and Medina-Noyola, Phys. Rev. E 82, 061503 (2010); Ram\'{\i}rez-Gonz\'alez 061504 (2010)] is applied to description process equilibration aging a glass-forming soft-sphere liquid that follows sudden temperature quench, within constraint local mean particle density remains uniform constant. For these particular conditions, this describes...

The concept of dynamic equivalence among mono-disperse soft-sphere fluids is employed in the framework self-consistent generalized Langevin equation (SCGLE) theory colloid dynamics to calculate ideal glass transition phase diagram model colloidal dispersions softness-concentration state space. slow predicted by this near compared with available experimental data for decay intermediate scattering function soft-microgel particles. Increasing deviations from simple scheme occur increasingly...

Understanding glasses and the glass transition requires comprehending nature of crossover from ergodic (or equilibrium) regime, in which stationary properties system have no history dependence, to mysterious region, where measured are nonstationary depend on protocol preparation. In this work we use nonequilibrium molecular dynamics simulations test main features predicted by version recently developed multicomponent self-consistent generalized Langevin equation theory. According theory,...

In this work, we have performed molecular dynamics (MD) simulations to compare the structural and dynamical properties of three ionic liquids (ILs), 1-ethyl-3-methyl-imidazolium tetrafluorborate ([EMI(+)][BF4(-)]), 1,1'-dimethyl-4,4'-bipyridinium bis(tetrafluorborate) ([VIO(2+)][BF4(-)]2), bis(trifluoromethylsulfonyl)imide (bistriflimide in short) ([VIO(2+)][Tf2N(-)]2), aiming discover influence ion rigidity on physical ILs. [VIO(2+)] is more rigid than [EMI(+)], [BF4(-)] [Tf2N(-)]....

The recent predictions of the self-consistent generalized Langevin equation theory, describing existence unusual partially arrested states in context ionic liquids, were probed using all-atom molecular dynamics simulations a room-temperature liquid. We have found slower diffusion smaller anions compared with large cations for wide range temperatures. arrest mechanism consists on formation strongly repulsive glass by anions, stabilized long electrostatic potential. less occurs through holes...

We report an experimental and theoretical investigation of glass formation in soft thermo-sensitive colloids following two different routes: a gradual increase the particle number density at constant temperature radius fixed volume density. Confocal microscopy experiments non-equilibrium self-consistent generalized Langevin equation (NE-SCGLE) theory consistently show that routes lead to dynamically comparable state sufficiently long aging times. However, reveal presence moderate but...

A fundamental challenge of the theory liquids is to understand similarities and differences in macroscopic dynamics both colloidal atomic liquids, which originate (Newtonian or Brownian) nature microscopic motion their constituents. Starting from recently discovered long-time dynamic equivalence between a an liquid that share same interparticle pair potential, this work we develop self-consistent generalized Langevin equation for equilibrium multicomponent applicable as approximate but...

In this work we propose a theory to describe the irreversible diffusive relaxation of local concentration colloidal dispersion that proceeds toward its stable thermodynamic equilibrium state, but which may in process be trapped metastable or dynamically arrested states. The central assumption is macroscopically observed mean value [Formula: see text] particles described by diffusion equation involving mobility b(*)(r,t) depends not only on also covariance fluctuations text]. This must hence...

The self-consistent generalized Langevin equation (SCGLE) theory of colloid dynamics is employed to describe the ergodic-non-ergodic transition in model mono-disperse colloidal dispersions whose particles interact through hard-sphere plus short-ranged attractive forces. phase diagram temperature-concentration state space determined for Yukawa within mean spherical approximation static structure factor by solving a remarkably simple localization length particles. Finite real values this...

The transformation of fog at a non-visible water layer on membrane low-density polyethylene (LDPE) and ethylene-vinyl acetate (EVA) was evaluated. Nonionic surfactants major demand in the polyolefin industry were studied. A kinetic study using hot chamber showed that condensation is controlled by both diffusion permanency surfactant more than change surface energy developed wetting agents. greatest anti-fog effect LDPE/EVA close to 3000 h. contact angle results demonstrated ability agent...

In this work we implement a machine learning method based on an artificial neural network to predict the thermodynamic state of liquid using only its microscopic structure provided by radial distribution function.

In this work, we present a first-principles theoretical framework for the description of structural and dynamical behaviors ionic liquids. This applies self-consistent generalized Langevin equation (SCGLE) theory, which predicts dynamically arrested states several physical systems, including charge size asymmetric its current form, SCGLE is particularly useful predictions partially in both classical room-temperature molten salts, electrolytic solutions, superionic conductors. Some...

The time-evolution equation for the time-dependent static structure factor of non-equilibrium self-consistent generalized Langevin (NE-SCGLE) theory was used to investigate kinetics glass-forming systems under isochoric conditions. are studied within framework fictive temperature (TF) glassy structure. We solve TF(t) and find that they different but closely related by a function depends only on temperature. Furthermore, we able evolution in set temperature-jump histories referred as Kovacs’...

We present a first-principles formalism for studying dynamical heterogeneities in glass-forming liquids. Based on the non-equilibrium self-consistent generalized Langevin equation theory, we were able to describe time-dependent local density profile during particle interchange among small regions of fluid. The final form diffusion contains both contribution chemical potential gradient written terms coarse-grained and collective coefficient as well effect history-dependent mobility factor....

We review the recently-proposed non-equilibrium self-consistent generalized Langevin equation (NE-SCGLE) theory of irreversible processes in liquids, and describe scenario that emerges from its application to equilibration (or absence equilibration!) quenched glass-forming liquids. This extends conditions SCGLE dynamic arrest, which (just like well-known mode coupling theory) determines boundary ergodic domain system. In this first systematic we consider a model soft-sphere liquid, initially...

In this work a systematic study over wide number of final thermodynamic states for two gel-forming liquids was performed. Such kind gel formers are distinguished by their specific interparticle interaction potential. We explored several determining the thermodynamic, structural and dynamic properties both after sudden temperature change. The analysis allows to identify that liquid with short range attraction long repulsion lacks stable gas-liquid phase separation liquid, in contrast...

The present work studies the influence of hydrogen bond donor (HBD) rigidity on dynamic properties Deep Eutectic Solvents (DES). We performed a series all-atom molecular dynamics (MD) simulations mixtures formed by choline chloride (ChlCl) with ethylene-glycol (ETG) or urea (UR) as HBD. main aim is seeking for physical insights into mechanisms that affect transport DES. find slower diffusion cations occur when UR HBD, due to its high difficulties overall DES mobility. In other words, rigid...