Search results for "THERMODYNAMICS"

Order-disorder-and order-order-transitions in AB and ABC block copolymers: description by a simple model

1996

Based on the description of AB-block copolymers as micellar structures given by Semenov, the phase diagram of AB-diblock copolymers is calculated taking the homogeneously mixed system as a reference state. The predicted value (χN)c = 10.385 for a symmetric AB-diblock copolymer compares very well to the result of the original Random Phase Approximation theory (10.495). The simplicity of the model allows its extension to predict order-order transitions in ABC-triblock copolymers.

Phase diagrams calculated for flowing polymer solutions: spinodal and three phase conditions

1998

Spinodal lines and critical points (CPs) are calculated for flowing solutions of polystyrene in trans-decalin. Three types of CPs can be distinguished: The first consists of stable CPs (ordinary critical line) and originates from the CP of the quiescent system. The other two CPs are bound to shear. Additional stable CPs (extraordinary critical line) result for higher polymer concentrations and unstable CPs for intermediate concentrations. Ordinary and unstable critical line merge in a heterogeneous double CP. The coexistence of three phases in the flowing system (eulytic points) comes to an end as two of them merge upon an increase in shear rate at a critical end point.

Thermal inactivation kinetics of Bacillus stearothermophilus spores using a linear temperature program.

1999

A systematic study of the inactivation kinetics of Bacillus stearothermophilus spores was carried out in nonisothermic heating conditions using a linear temperature increase program and analyzing the experimental data by means of a one-step nonlinear regression. The D and z values estimated are close to those obtained in isothermic conditions and estimated by using a two-step model, first D values are calculated, and then in the second step a z value is deduced (D(121 degrees C) = 3.08 and 4.38 min, respectively, and z = 7 and 7.9 degrees C, respectively). No convergence problems were observed when using the one-step nonlinear regression proposed. The results indicated that the methodology …

Use of supercritical CO2 and N2 as dissolved gases for the atomization of ethanol and water

2012

Supercritical dissolved gas atomization (SDGA) is an atomization process in which a gas at temperatures and pressures above the critical point is used as the atomizing medium. The concept of SDGA has been applied mainly using CO 2 as atomizing gas in various processes developed for the production of fine particles of pharmaceuticals, polymers, and chemical products and for the atomization of fuels. In this work, SDGA, using ethanol and water as the liquids to be atomized, has been experimentally studied. The spray characteristics, in terms of droplet size and distribution, have been investigated using a laser diffraction analyzer. Ethanol has been chosen due to the large miscibility with CO…

On the Derivation of the Boiling Curve in Spray Cooling from Experimental Temperature-Time Histories

2006

Linear stability analysis of gas-fluidized beds for the prediction of incipient bubbling conditions

2010

Abstract This work focuses on the development of a novel linear stability criterion for the state of homogeneous fluidization regime, based on a new mathematical model for gas-fluidized beds. The model is developed starting from the well-known particle bed model. A mono-dimensional momentum balance is derived leading to a set of equations which explicitly include voidage-gradient dependent terms (elastic force) for both solid and fluid phases. A fully predictive criterion for the stability of homogeneous fluidization state is here proposed, based on the well-known Wallis’ linear stability analysis. The criterion requires the choice of an appropriate averaging distance, which in the present …

The reaction enthalpy of hydrogen dissociation calculated with the Small System Method from simulation of molecular fluctuations.

2014

We show how we can find the enthalpy of a chemical reaction under non-ideal conditions using the Small System Method to sample molecular dynamics simulation data for fluctuating variables. This method, created with Hill's thermodynamic analysis, is used to find properties in the thermodynamic limit, such as thermodynamic correction factors, partial enthalpies, volumes, heat capacities and compressibility. The values in the thermodynamic limit at (T,V, μj) are then easily transformed into other ensembles, (T,V,Nj) and (T,P,Nj), where the last ensemble gives the partial molar properties which are of interest to chemists. The dissociation of hydrogen from molecules to atoms was used as a conve…

Non-Equilibrium Markov State Modeling of the Globule-Stretch Transition

2016

We describe a systematic approach to construct coarse-grained Markov state models from molecular dynamics data of systems driven into a nonequilibrium steady state. We apply this method to study the globule-stretch transition of a single tethered model polymer in shear flow. The folding and unfolding rates of the coarse-grained model agree with the original detailed model. We demonstrate that the folding and unfolding proceeds through the same narrow region of configuration space but along different cycles.

Nature of crossover from classical to Ising-like critical behavior

1998

We present an accurate numerical determination of the crossover from classical to Ising-like critical behavior upon approach of the critical point in three-dimensional systems. The possibility to vary the Ginzburg number in our simulations allows us to cover the entire crossover region. We employ these results to scrutinize several semi-phenomenological crossover scaling functions that are widely used for the analysis of experimental results. In addition we present strong evidence that the exponent relations do not hold between effective exponents.

Finite-size effects in dynamics of zero-range processes

2010

The finite-size effects prominent in zero-range processes exhibiting a condensation transition are studied by using continuous-time Monte Carlo simulations. We observe that, well above the thermodynamic critical point, both static and dynamic properties display fluid-like behavior up to a density {\rho}c (L), which is the finite-size counterpart of the critical density {\rho}c = {\rho}c (L \rightarrow \infty). We determine this density from the cross-over behavior of the average size of the largest cluster. We then show that several dynamical characteristics undergo a qualitative change at this density. In particular, the size distribution of the largest cluster at the moment of relocation,…