Related papers: DEWPython: A Python Implementation of the Deep Ear…
The accurate prediction of precipitation is important to allow for reliable warnings of flood or drought risk in a changing climate. However, to make trust-worthy predictions of precipitation, at a local scale, is one of the most difficult…
Constraining the melting temperature of iron under Earth's inner core conditions is crucial for understanding core dynamics and planetary evolution. Here, we develop a deep potential (DP) model for iron that explicitly incorporates…
Computational studies of liquid water and its phase transition into vapor have traditionally been performed using classical water models. Here we utilize the Deep Potential methodology -- a machine learning approach -- to study this…
Accurately modeling the electronic structure of water across scales, from individual molecules to bulk liquid, remains a grand challenge. Traditional computational methods face a critical trade-off between computational cost and efficiency.…
Integrating microbial activity into underground hydrogen storage models is crucial for simulating long-term reservoir behavior. In this work, we present a coupled framework that incorporates bio-geochemical reactions and compositional flow…
We introduce DeePKS-kit, an open-source software package for developing machine learning based energy and density functional models. DeePKS-kit is interfaced with PyTorch, an open-source machine learning library, and PySCF, an ab initio…
Climate downscaling is a crucial technique within climate research, serving to project low-resolution (LR) climate data to higher resolutions (HR). Previous research has demonstrated the effectiveness of deep learning for downscaling tasks.…
We examine five different popular rigid water models (SPC, SPCE, TIP3P, TIP4P and TIP5P) using MD simulations in order to investigate the hydrophobic hydration and interaction of apolar Lennard-Jones solutes as a function of temperature in…
The Greenland ice sheet is melting at an accelerated rate due to processes that are not fully understood and hard to measure. The distribution of surface meltwater can help understand these processes and is observable through remote…
The Debye-H\"uckel equation is a fundamental physical model in chemical thermodynamics that describes the free energy (chemical potential, activity) of an ion in electrolyte solutions at variable salt concentration, temperature, and…
The calculation of thermodynamic properties of biochemical systems typically requires the use of resource-intensive molecular simulation methods. One example thereof is the thermodynamic profiling of hydration sites, i.e. high-probability…
The thesis focuses on the prediction of solvation thermodynamics using integral equation theories. Our main goal is to improve the approach using a rational correction. We achieve it by extending recently introduced pressure correction, and…
A long standing problem in the modeling of non-Newtonian hydrodynamics of polymeric flows is the availability of reliable and interpretable hydrodynamic models that faithfully encode the underlying micro-scale polymer dynamics. The main…
We use molecular simulation to compute the thermodynamic properties of 7 rigid models for water (SPC/E, TIP3P, TIP4P, TIP4P/2005, TIP4P/Ew, TIP5P, OPC) over a wide range of temperature and pressure. Carrying out Expanded Wang-Landau…
Machine learning models are rapidly becoming widely used to simulate complex physicochemical phenomena with ab initio accuracy. Here, we use one such model as well as direct density functional theory (DFT) calculations to investigate the…
The combinatorial explosion of empirical parameters in tens of thousands presents a tremendous challenge for extended Debye-H\"uckel models to calculate activity coefficients of aqueous mixtures of most important salts in chemistry. The…
Modeling underground temperatures provides a practical application of the one-dimensional heat equation. In this work, the one-dimensional heat equation in surface soil is extended to include heat carried by the vertical flow of rainwater…
Observations show the multidimensional dynamics of meltwater and distribution of ice layers in the firn on the Greenland Ice Sheet. However, state-of-the-art large-scale models for firn hydrology are essentially one-dimensional, limiting…
We study an exact rotating and expanding solution of the fluid dynamical model of heavy ion reactions, that take into account the rate of slowing down of the rotation due to the longitudinal and transverse expansion of the system. The…
Among the numerous questions that arise concerning the exploitation of petroleum from unconventional reservoirs, lie the questions of the composition of hydrocarbons present in deep seated HP-HT reservoirs or produced during in-situ…