Constraint-based stoichiometric models are ubiquitous in metabolic research, with Flux Balance Analysis (FBA) being the most widely used method to describe metabolic phenotypes of cells growing in steady-state. Of the many variants of constrainbased modelling methods published throughout the years, only few have focused on thermodynamic issues, in particular the elimination of non-physical and ...

Nonlinear diffusion ∂tρ = ∆(Φ(ρ)) is considered for a class of nonlinearities Φ. It is shown that for suitable choices of Φ, an associated Lyapunov functional can be interpreted as thermodynamic entropy. This information is used to derive an associated metric, here called thermodynamic metric. The analysis is confined to nonlinear diffusion obtainable as hydrodynamic limit of a zero range proce...

An analysis of the Gibbs conditions of stable thermodynamic equilibrium, based on the constrained minimization of the four fundamental thermodynamic potentials, is presented with a particular attention given to the previously unexplored connections between the secondorder variations of thermodynamic potentials. These connections are used to establish the convexity properties of all potentials i...

Detailed thermodynamic analysis of fragment binding revealed that unlike drug-like compounds, fragments bind with significant enthalpic preference. This observation is in line with the size dependency of binding enthalpy contributions and is also supported by a large body of experimental data from direct binding thermodynamic measurements. The enthalpy-driven binding of fragments represents a t...

In this work the spectrally resolved, multigroup and mean radiative opacities of carbon plasmas are calculated for a wide range of plasma conditions which cover situations where corona, local thermodynamic and non-local thermodynamic equilibrium regimes are found. An analysis of the influence of the thermodynamic regime on these magnitudes is also carried out by means of comparisons of the resu...

the purpose of this research is to investigate thermoeconomic optimization and exergy analysis of transcritical co2 refrigeration cycle with an ejector. after modeling thermodynamic equations of elements and considering optimization parameters of emerging temperature of gas of cooler (tgc) , emerging pressure of cooler's gas (pgc) , and evaporative temperature (tevp) , optimization of targ...

In this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (BNNT) has been investigated by quantum calculations. In order to find the preferred adsorption site, different positions and orientations were considered. The impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...

Used appropriately and judiciously, thermodynamic parameters can offer insight into the energetics of protein-ligand interactions that is not readily attainable by other means. The utility or application of thermodynamic analysis has traditionally been considered more the domain of (bio)chemistry than biology. However, the modern recognition of an interface in the case of protein-ligand interac...

On the basis of the selected thermodynamic data for Ru(III) and Ru(IV) compounds in addition to original thermodynamic and graphical approach used in this paper, the thermodynamic stability areas of sparingly soluble hydroxides as well as the repartition of their soluble and insoluble chemical species towards the solution pH and initial concentrations of ruthenium in heterogeneous mixture solid...

heavy rainfall is the causes of the crisis. in recent years extreme floods have occurred in the behesht abad basin in chahar mahal and bakhtiar province,iran in 2.10.2006 with a moment discharge of 605m3 .this case study lies in the period of 1984-2010 and is selected for synoptic and thermodynamic condition studies. the meteorologically studied variables and thermodynamic charts indicate poten...