相关论文: A comprehensive approach to incorporating intermol…
openCOSMO-RS is an open-source predictive thermodynamic model that can be applied to a broad range of systems in various chemical and biochemical engineering domains. This study focuses on improving openCOSMO-RS by introducing a new…
The accurate prediction of solvation free energies is critical for understanding various phenomena in the liquid phase, including reaction rates, equilibrium constants, activity coefficients, and partition coefficients. Despite extensive…
We review briefly the concept of colloidal dispersions, their general properties and some of their most important applications, as well as the basic molecular interactions that give rise to their properties in equilibrium. Similarly, we…
The predictive electrolyte model COSMO-RS-ES is refined to improve the description of systems at 25{\deg}C in which strong ion pairing is expected due to a low static permittivity of the liquid phase. Furthermore, the short-range ion energy…
AIM: We have recently developed a microscopic Monte Carlo approach to study surface chemistry on interstellar grains and the morphology of ice mantles. The method is designed to eliminate the problems inherent in the rate-equation formalism…
The new predictive electrolyte model COSMO-RS-ES is evaluated and refined for the calculation of solubilities of salts in mixed solvent systems. It is demonstrated that the model is capable of predicting solid-liquid equilibria at 25…
Dust plays a key role in the evolution of the ISM and its correct modelling in numerical simulations is therefore fundamental. We present a new and self-consistent model that treats grain thermal coupling with the gas, radiation balance,…
Atmospheric Carbon Monoxide (CO) provides a window on the chemistry of the atmosphere since it is one of few chemical constituents that can be remotely sensed, and it can be used to determine budgets of other greenhouse gases such as ozone…
The connection between fundamental interactions acting in molecules in a fluid and macroscopically measured properties, such as the viscosity between colloidal particles coated with polymers, is studied here. The role that hydrodynamic and…
We examine several different simplified approaches for modelling the chemistry of CO in three-dimensional numerical simulations of turbulent molecular clouds. We compare the different models both by looking at the behaviour of integrated…
Aerosol injectors applied in single-particle diffractive imaging experiments demonstrated their potential in efficiently delivering nanoparticles with high density. Continuous optimization of injector design is crucial for achieving…
We extend the results of previous analyses towards constraining the abundance and clustering of post-reionization ($z \sim 0-5$) neutral hydrogen (HI) systems using a halo model framework. We work with a comprehensive HI dataset including…
Chemistry plays an important role in the interstellar medium (ISM), regulating heating and cooling of the gas, and determining abundances of molecular species that trace gas properties in observations. Although solving the time-dependent…
Radiative processes play a pivotal role in shaping the thermal and chemical states of gas across diverse astrophysical environments, from the interstellar medium (ISM) to the intergalactic medium. We present a hybrid cooling model for…
CO is the most widely used observational tracer of molecular gas. The observable CO luminosity is translated to H_2 mass via a conversion factor, X_CO, which is a source of uncertainty and bias. Despite variations in X_CO, the…
Clustering consists of grouping together samples giving their similar properties. The problem of modeling simultaneously groups of samples and features is known as Co-Clustering. This paper introduces ROCCO - a Robust Continuous…
Remote sensing foundation models largely break away from the traditional paradigm of designing task-specific models, offering greater scalability across multiple tasks. However, they face challenges such as low computational efficiency and…
Over $90$\% of dark matter haloes in cosmological simulations have unresolved properties. This can hinder the dynamical range of simulations and result in systematic biases when modelling cosmological tracers. We aim to more precisely…
We propose a two-step procedure to detect cointegration in high-dimensional settings, focusing on sparse relationships. First, we use the adaptive LASSO to identify the small subset of integrated covariates driving the equilibrium…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…