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Register a new userA computational approach to concentration robustness in power law kinetic systems of Shinar-Feinberg type
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There have been recent theoretic results that provide sufficient conditions for the existence of a species displaying absolute concentration robustness (ACR) in a power law kinetic (PLK) system. One such result involves the detection of ACR among networks of high deficiency by considering a lower deficiency subnetwork with ACR as a local property. In turn, this smaller subnetwork serves as a building block for the larger ACR-possessing network. Here, with this theorem as foundation, we construct an algorithm that systematically checks ACR in a PLK system. By slightly modifying the algorithm, we also provide a procedure that identifies balanced concentration robustness (BCR), a weaker form of concentration robustness than ACR, in a PLK system.
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Absolute concentration robustness (ACR) is a condition wherein a species in a chemical kinetic system possesses the same value for any positive steady state the network may admit regardless of initial conditions. Thus far, results on ACR center on chemical kinetic systems with deficiency one. In this contribution, we use the idea of dynamic equivalence of chemical reaction networks to derive novel results that guarantee ACR for some classes of power law kinetic systems with deficiency zero. Furthermore, using network decomposition, we identify ACR in higher deficiency networks (i.e. deficiency $geq$ 2) by considering the presence of a low deficiency subnetwork with ACR. Network decomposition also enabled us to recognize and define a weaker form of concentration robustness than ACR, which we named as `balanced concentration robustness. Finally, we also discuss and emphasize our view of ACR as a primarily kinetic character rather than a condition that arises from structural sources.
One important question that interests those who work in chemical reaction network theory (CRNT) is this: Does the system obtained from a reaction network admit a positive equilibrium and if it does, can there be more than one within a stoichiometric class? The higher deficiency algorithm (HDA) of Ji and Feinberg provided a method of determining the multistationarity capacity of a CRN with mass action kinetics (MAK). An extension of this, called Multistationarity Algorithm (MSA), recently came into the scene tackling CRNs with power law kinetics (PLK), a kinetic system which is more general (having MAK systems as a special case). For this paper, we provide a computational approach to study the multistationarity feature of reaction networks endowed with kinetics which are non-negative linear combinations of power law functions called poly-PL kinetics (PYK). The idea is to use MSA and combine it with a transformation called STAR-MSC (i.e., $S$-invariant Termwise Addition of Reactions via Maximal Stoichiometric Coefficients) producing PLKs that are dynamically equivalent to PYKs. This leads us to being able to determinine the multistationarity capacity of a much larger class of kinetic systems. We show that if the transformed dynamically equivalent PLK system is multistationary for a stoichiometric class for a set of particular rate constants, then so is its original corresponding PYK system. Moreover, the monostationarity property of the transformed PLK system also implies the monostationarity property of the original PYK system.
The fundamental decomposition of a chemical reaction network (also called its $mathscr{F}$-decomposition) is the set of subnetworks generated by the partition of its set of reactions into the fundamental classes introduced by Ji and Feinberg in 2011 as the basis of their higher deficiency algorithm for mass action systems. The first part of this paper studies the properties of the $mathscr{F}$-decomposition, in particular, its independence (i.e., the networks stoichiometric subspace is the direct sum of the subnetworks stoichiometric subspaces) and its incidence-independence (i.e., the image of the networks incidence map is the direct sum of the incidence maps images of the subnetworks). We derive necessary and sufficient conditions for these properties and identify network classes where the $mathscr{F}$-decomposition coincides with other known decompositions. The second part of the paper applies the above-mentioned results to improve the Multistationarity Algorithm for power-law kinetic systems (MSA), a general computational approach that we introduced in previous work. We show that for systems with non-reactant determined interactions but with an independent $mathscr{F}$-decomposition, the transformation to a dynamically equivalent system with reactant-determined interactions -- required in the original MSA -- is not necessary. We illustrate this improvement with the subnetwork of Schmitzs carbon cycle model recently analyzed by Fortun et al.
Thermal gradients induce concentration gradients in alkali halide solutions, and the salt migrates towards hot or cold regions depending on the average temperature of the solution. This effect has been interpreted using the heat of transport, which provides a route to rationalize thermophoretic phenomena. Early theories provide estimates of the heat of transport at infinite dilution. These values are used to interpret thermodiffusion (Soret) and thermoelectric (Seebeck) effects. However, accessing heats of transport of individual ions at finite concentration remains an outstanding question both theoretically and experimentally. Here we discuss a computational approach to calculate heats of transport of aqueous solutions at finite concentrations, and apply our method to study lithium chloride solutions at concentrations $>0.5$~M. The heats of transport are significantly different for Li$^+$ and Cl$^-$ ions, unlike what is expected at infinite dilution. We find theoretical evidence for the existence of minima in the Soret coefficient of LiCl, where the magnitude of the heat of transport is maximized. The Seebeck coefficient obtained from the ionic heats of transport varies significantly with temperature and concentration. We identify thermodynamic conditions leading to a maximization of the thermoelectric response of aqueous solutions.
The projected entangled pair state (PEPS) representation of quantum states on two-dimensional lattices induces an entanglement based hierarchy in state space. We show that the lowest levels of this hierarchy exhibit an enormously rich structure including states with critical and topological properties as well as resonating valence bond states. We prove, in particular, that coheren
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