相关论文: Computing chemical potentials of adsorbed or confi…
Adsorption of water vapor in nanoporous carbons is rather complex due to an interplay between the pore structure and surface chemistry of these materials. Deciphering the mechanism of adsorption requires the knowledge of the spatial…
Recent air pollution issues have raised significant attention to develop efficient air filters, and one of the most promising candidates is that enabled by nanofibers. We explore here selective molecular capture mechanism for volatile…
The binding energy of an electron in a material is a fundamental characteristic, which determines a wealth of important chemical and physical properties. For metal-organic frameworks this quantity is hitherto unknown. We present a general…
Addressing climate change calls for action to control CO$_2$ pollution. Direct air and ocean capture offer a solution to this challenge. Making carbon capture competitive with alternatives, such as forestation and mineralisation, requires…
A simple molecular thermodynamic approach is applied to the study of the adsorption of gases of chain molecules on solid surfaces. We use a model based on the Statistical Associating Fluid Theory for Variable Range (SAFT-VR) potentials [A.…
We introduce a new and general continuum thermodynamic framework for the mathematical analysis and computation of adsorption on dynamic interfaces. To the best of our knowledge, there is no formulation available that accounts for the…
We present a theoretical study of the phase diagram and the structure of a fluid adsorbed in high-porosity aerogels by means of an integral-equation approach combined with the replica formalism. To simulate a realistic gel environment, we…
Grand canonical Monte Carlo simulations have been performed to determine the adsorption behavior of Ar and Kr atoms on the exterior surface of a rope (bundle) consisting of many carbon nanotubes. The computed adsorption isotherms reveal…
We demonstrate that the mechanically-defined "isothermal" compressibility behaves as a thermodynamic-like response function for suspensions of active Brownian particles. The compressibility computed from the active pressure - a combination…
We use Molecular Dynamics simulations to study how the nanopore and the fluid structures affects the dynamic, thermodynamic and structural properties of a confined anomalous fluid. The fluid is modeled using an effective pair potential…
In this work, we consider the hydrogen atom confined inside a penetrable spherical potential. The confining potential is described by an inverted-Gaussian function of depth $\omega_0$, width $\sigma$ and centered at $r_c$. In particular,…
The chemical potential u of an electron system is a fundamental property of a solid. A precise measurement of u plays a crucial role in understanding the electron interaction and quantum states of matter. However, thermodynamics…
Several Monte Carlo algorithms and applications that are useful for understanding the concepts of temperature and chemical potential are discussed. We then introduce a generalization of the demon algorithm that measures the chemical…
We study the dissipative dynamics of neutral atoms in anisotropic harmonic potentials, immersed in a reservoir species that is not trapped by the harmonic potential. Considering initial motional excitation of the atoms along one direction,…
Molecular dynamics simulations are used to simulate the thermal properties of a model fluid containing nanoparticles (nanofluid). By modelling transient absorption experiments, we show that they provide a reliable determination of…
Water is a ubiquitous liquid with unique physico-chemical properties, whose nature has shaped our planet and life as we know it. Water in restricted geometries has different properties than in bulk. Confinement can prevent low-temperature…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
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…
This technical note describes the FluidFlower concept, a new laboratory infrastructure for geological carbon storage research. The highly controlled and adjustable system produces a strikingly visual physical ground truth of studied…
Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a complement to experiments, accurate adsorption energies can be…