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Transforming CO$_2$ into methanol represents a crucial step towards closing the carbon cycle, with thermoreduction technology nearing industrial application. However, obtaining high methanol yields and ensuring the stability of…
A statistical-type model is developed to describe the ion production and electron emission in collisions of (molecular) ions with atoms. The model is based on the Boltzmann population of the bound electronic energy levels of the quasi…
Considering applications to relativistic heavy-ion collisions, we develop a rapidity-dependent thermal model that includes thermal smearing effect and longitudinal boost. We calibrate the model with thermal yields obtained from a multistage…
Obtaining accurate transition state (TS) energies is a bottleneck in computational screening of complex materials and reaction networks due to the high cost of TS search methods and first-principles methods such as density functional theory…
Machine learning is ideally suited for the pattern detection in large uniform datasets, but consistent experimental datasets on catalyst studies are often small. Here we demonstrate how a combination of machine learning and first-principles…
A new steady-state kinetic model of ammonia decomposition is presented and analyzed regarding the electronic properties of metal catalysts. The model is based on the classical Temkin-Ertl mechanism and modified in accordance with…
We consider a coarse-grained polymer model in order to investigate the origin of a recently discovered negative energy-related contribution to the elastic modulus $G(T)$ of rubber-like gels. From this model, we are able to compute an exact…
Artificial neural network (ANN) potentials enable the efficient large-scale atomistic modeling of complex materials with near first-principles accuracy. For molecular dynamics simulations, accurate energies and interatomic forces are a…
Multi-principal element alloys open large composition spaces for alloy development. The large compositional space necessitates rapid synthesis and characterization to identify promising materials, as well as predictive strategies for alloy…
This study proposes a high-order multi-scale method tailored for time-dependent nonlinear thermo-electro-mechanical coupling problems of composite structures with highly spatial heterogeneity, which incorporate temperature-dependent…
In this paper we conduct a systematic study of the granularity of the initial state of hot and dense QCD matter produced in ultra-relativistic heavy-ion collisions and its influence on bulk observables like particle yields, $m_T$ spectra…
Thermoelectric materials can generate clean energy by transforming waste heat into electricity. The effectiveness of thermoelectric materials is measured by the dimensionless figure of merit, ZT. The quest for high ZT materials has drawn…
Most numerical simulations of galaxy formation and evolution are unable to properly resolve the turbulent cascade at or below the resolution scale and turbulence models are required to capture the motion of eddies on those unresolved…
The present paper reports on the numerical investigation of lifted turbulent jet flames with H2/N2 fuel issuing into a vitiated coflow of lean combustion products of H2/air using conditional moment closure method (CMC). A 2D axisymmetric…
In this paper we study the effect of the addition of a convective term, and of the resulting increased dissipation rate, on the growth of solutions to a general class of non-linear parabolic PDEs. In particular, we show that blow-up in…
The thermodynamic properties of highly charged colloidal suspensions in contact with a salt reservoir are investigated in the framework of the Renormalized Jellium Model (RJM). It is found that the equation of state is very sensitive to the…
Understanding the non-equilibrium behavior of stainless steel under extreme electronic excitation remains a critical challenge for laser processing and radiation science. We employ a hybrid framework integrating density-functional tight…
We build up a model to reproduce the experimentally measured $R_{AA}$ of $J/\psi$ near midrapidty in Au+Au collision at $\sqrt{s_{NN}}=200$ GeV. The model takes into account the $J/\psi$ suppression from the quark-gluon plasma and hadron…
The combustion characteristics of ethanol/Jet A-1 fuel droplets having three different proportions of ethanol (10%, 30%, and 50% by vol.) are investigated in the present study. The large volatility differential between ethanol and Jet A-1…
A theoretical model is developed for the interaction of intense femtosecond laser pulses with solid targets on the basis of the two-temperature equation of state for an irradiated substance. It allows the description of the dynamics of the…