Related papers: A Size-Dependent Ideal Solution Model for Liquid-S…
We consider the thermal dunking problem, in which a solid body is suddenly immersed in a fluid of different temperature, and study both the temporal evolution of the solid and the associated Biot number -- a non-dimensional heat transfer…
A comprehensive, semi-quantitative model for the thermodynamics of hydrophobic solvation is presented. The model is based on a very simple premise suggested by the scaled particle theory and treats both solute and solvent molecules as hard…
Charge hydration asymmetry (CHA)--a characteristic dependence of hydration free energy on the sign of the solute charge--quantifies the asymmetric response of water to electric field at microscopic level. Accurate estimates of CHA are…
While the ongoing search to discover new high-entropy systems is slowly expanding beyond metals, a rational and effective method for predicting "in silico" the solid solution forming ability of multi-component systems remains yet to be…
Phase transition kinetics of aqueous hydroxypropyl cellulose solution was studied by using turbidimetric monitoring and mathematical modelling techniques. Based on the nonlinear Cahn-Hilliard equation with a mobility depending on the…
The issue of discrete probability estimation for samples of small size is addressed in this study. The maximum likelihood method often suffers over-fitting when insufficient data is available. Although the Bayesian approach can avoid…
Quantitative prediction of thermodynamic properties in solution is essential for translating atomistic simulations into reliable chemical insight. As an exemplar system, the behaviour of CaCO$_3$ in water has been widely studied to…
The aim of this paper is to calculate the time dependence of the mean position (and orientation) of a fluid particle when a fluid system at thermodynamic equilibrium is submitted to a mechanical action. The starting point of this novel…
Here we investigate how local properties of particles in a thermal bath influence the thermodynamics of the bath. We utilize nanothermodynamics, based on two postulates: that small systems can be treated self-consistently by coupling to an…
We present simulation data of first-order isotropic-to-nematic transitions in lattice models of liquid crystals and locate the thermodynamic limit inverse transition temperature $\epsilon_\infty$ via finite-size scaling. We observe that the…
All the existing entropy stable (ES) schemes for relativistic hydrodynamics (RHD) in the literature were restricted to the ideal equation of state (EOS), which however is often a poor approximation for most relativistic flows due to its…
Biological cells and synthetic analogues use liquid-liquid phase separation to dynamically compartmentalize their environment for various applications. In many cases, multiple droplets need to coexist, and their size needs to be controlled,…
A fluid in a pore can form diverse heterogeneous structures. We combine a capillary description with the cubic-plus-association equation of state to study the thermodynamic stability of droplets, bubbles and films of water at 358 K in a…
Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations. We use ab initio molecular dynamics (AIMD),…
Smoothed Dissipative Particle Dynamics (SDPD) is a mesoscopic method which allows to select the level of resolution at which a fluid is simulated. In this work, we study the consistency of the resulting thermodynamic properties as a…
Multi-sample aggregation strategies, such as majority voting and best-of-N sampling, are widely used in contemporary large language models (LLMs) to enhance predictive accuracy across various tasks. A key challenge in this process is…
Despite increasing demands for the thermodynamic data of liquids in a wide range of science and engineering fields, there is a still a considerable lack of reliable data over a wide range of temperature ($T$) and pressure conditions. The…
Molecular dynamics simulations are performed for a supercooled simple liquid with changing the system size from N=108 to $10^4$ to examine possible finite-size effects. Although almost no systematic deviation is detected in the static pair…
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…
The controllable synthesis of iron oxides particles is a critical issue for materials science, energy storage, biomedical applications, environmental science, and earth science. However, synthesis of iron oxides with desired phase and size…