Related papers: Advanced quasi-steady state approximation for chem…
Quantum simulation is widely regarded as one of the most promising routes to genuine quantum advantage, yet most existing approaches to quantum chemistry are formulated in terms of closed-system, unitary dynamics and ground-state…
The statistical thermodynamics of binary mixtures of polyatomic species was developed on a generalization in the spirit of the lattice-gas model and the quasi-chemical approximation (QCA). The new theoretical framework is obtained by…
One of the most promising suggested applications of quantum computing is solving classically intractable chemistry problems. This may help to answer unresolved questions about phenomena like: high temperature superconductivity, solid-state…
The energy method, also known as the Reynolds-Orr equation, is widely utilized in predicting the unconditional stability threshold of shear flows owing to the zero contribution of nonlinear terms to the time derivative of perturbation…
The quasiprobability representation of quantum states addresses two main concerns, the identification of nonclassical features and the decomposition of the density operator. While the former aspect is a main focus of current research, the…
We introduce the notion of Quasi-Stationary State (QSS) in the context of quantum Markov semigroups that generalizes the one of quasi-stationary distribution in the case of classical Markov chains. We provide an operational interpretation…
A consistent and conservative Phase-Field method, including both the model and scheme, is developed for multiphase flows with an arbitrary number of immiscible and incompressible fluid phases. The consistency of mass conservation and the…
Predicting quasicrystal structures is a multifaceted problem that can involve predicting a previously unknown phase, predicting the structure of an experimentally observed phase, or predicting the thermodynamic stability of a given…
The applications and impact of high fidelity simulation of fluid flows are far-reaching. They include settling some long-standing and fundamental questions in turbulence. However, the computational resources required for such efforts are…
A numerical investigation for the stability of the incompressible slip flow of normal quantum fluids (above the critical phase transition temperature) inside a microslab where surface acoustic waves propagate along the walls is presented.…
We employ a quantum macrostatistical treatment of irreversible processes to prove that, in nonequilibrium steady states, (a) the hydrodynamical observables execute a generalised Onsager-Machlup process and (b) the spatial correlations of…
We develop a quasi-chemical theory for the study of packing thermodynamics in dense liquids. The situation of hard-core interactions is addressed by considering the binding of solvent molecules to a precisely defined `cavity' in order to…
Biochemical models that exhibit bistability are of interest to biologists and mathematicians alike. Chemical reaction network theory can provide sufficient conditions for the existence of bistability, and on the other hand can rule out the…
A thermodynamically consistent particle-based model for fluid dynamics with continuous velocities and a non-ideal equation of state is presented. Excluded volume interactions are modeled by means of biased stochastic multiparticle…
There is a vast amount of literature concerning the appropriateness of various perturbation parameters for the standard quasi-steady state approximation in the Michaelis-Menten reaction mechanism, and also concerning the relevance of these…
Significant progress has been made on the model development for simulating turbulent reacting flows. As a consequence, we are currently in a position where key-physical aspects of fairly complex combustion processes are well understood at a…
The accuracy of quasilinear theory applied to the electron bump-on-tail instability, a classic model problem, is explored with conservative high-order discontinuous Galerkin methods applied to both the quasilinear equations and to a direct…
A scarcity of known chemical kinetic parameters leads to the use of many reaction rate estimates, which are not always sufficiently accurate, in the construction of detailed kinetic models. To reduce the reliance on these estimates and…
These are notes prepared for presentation at the workshop "Challenges in Granular Matter" at the Abdus Salam Institute for Theoretical Physics, Trieste, August 2001. Revisions and figures will be added at a later date. Many features of real…
In this paper, we study quasi-stationary distributions (QSDs) for one-dimensional diffusions killed at 0, when 0 is a regular boundary and $+\infty$ is a natural boundary. More precisely, we not only give a necessary and sufficient…