相关论文: Dynamic Chemical Model for H2/O2 Combustion Develo…
Developing efficient and accurate algorithms for chemistry integration is a challenging task due to its strong stiffness and high dimensionality. The current work presents a deep learning-based numerical method called DeepCombustion0.0 to…
H2 formation is an important process in post-shock regions, since H2 is an active participant in the cooling and shielding of the environment. The onset of H2 formation therefore has a strong effect on the temperature and chemical evolution…
Improving energy efficiency by monitoring system behavior and predicting future energy scenarios in light of increased penetration of renewable energy sources are becoming increasingly important, especially for energy systems that…
A workflow is presented for performing pair distribution function (PDF) analysis of defected materials using structures generated from atomistic simulations. A large collection of structures, which differ in the types and concentrations of…
The fundamental success of large language models hinges upon the efficacious implementation of large-scale distributed training techniques. Nevertheless, building a vast, high-performance cluster featuring high-speed communication…
A recently developed approach to the thermodynamics of open quantum systems, on the basis of the principle of minimal dissipation, is applied to the spin-boson model. Employing a numerically exact quantum dynamical treatment based on the…
Exploiting the first measurements of the same ion species in OO collisons at RHIC and LHC, we propose an observable to distinguish whether collective behavior builds up through a hydrodynamic expansion of a strongly interacting QGP or few…
Reducing Carbon dioxide (CO2) emission is vital at both global and national levels, given their significant role in exacerbating climate change. CO2 emission, stemming from a variety of industrial and economic activities, are major…
Foresight of CO$_2$ emissions from fuel combustion is essential for policy-makers to identify ready targets for effective reduction plans and further to improve energy policies and plans. For the purpose of accurately forecasting the future…
Statistical mechanics provides an effective framework to investigate information processing in biochemical reactions. Within such framework far-reaching analogies are established among (anti-) cooperative collective behaviors in chemical…
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation…
We assess heat and mass transfer limitations in in situ studies of model catalysts with a first-principles based multiscale modeling approach that integrates a detailed description of the surface reaction chemistry and the macro-scale flow…
Formamide has a key role in prebiotic chemistry as it is the simplest molecule containing the four most important atoms from a biological point of view: hydrogen, carbon, nitrogen and oxygen. Due to its importance, the formation of this…
Efficient discovery of electrocatalysts for electrochemical energy conversion reactions is of utmost importance to combat climate change. With the example of the oxygen reduction reaction we show that by utilising a data-driven discovery…
Exploiting the first measurements of the same ion species in O+O collisons at RHIC and LHC, we propose an experimentally accessible observable to distinguish whether collective behaviour builds up through a hydrodynamic expansion of a…
A heavy-impact vibrational excitation and dissociation model for CO$_2$ is presented. This state-to-state model is based on the Forced Harmonic Oscillator (FHO) theory which is more accurate than current state of the art kinetic models of…
We developed an automated approach to construct the complex reaction network and explore the reaction mechanism for several reactant molecules. The nanoreactor type molecular dynamics was employed to generate possible chemical reactions, in…
Soft matter materials and polymers are widely used in the controlled delivery of drugs. Simulation and modeling provide insight at the atomic scale enabling a level of control unavailable to experiments. We present a workflow protocol for…
Biphasic interfaces are complex but fascinating regimes that display a number of properties distinct from those of the bulk. The CO$_2$-H$_2$O interface, in particular, has been the subject of a number of studies on account of its…
Reaction-diffusion models are common in many areas of statistical physics, where they describe the late-time dynamics of chemical reactions. Using a Bose gas representation, which maps the real-time dynamics of the reactants to the…