Related papers: 3DRISM Bridge Functional for the Aqueous Solutions…
We address the problem of predicting the solvation free energy and equilibrium solvent density profile in fews minutes from the molecular density functional theory beyond the usual hypernetted-chain approximation. We introduce a bridge…
In this report the radial distribution functions (RDFs) of liquid water are calculated on the basis of the classical density functional theory combined with the reference interaction site model for molecular liquids. The bridge functions,…
In the paper a new method to solve the tree-dimensional reference interaction site model (3DRISM) integral equations is proposed. The algorithm uses the multi-grid technique which allows to decrease the computational expanses. 3DRISM…
We present Aquarium, a differentiable fluid-structure interaction solver for robotics that offers stable simulation, accurately coupled fluid-robot physics in two dimensions, and full differentiability with respect to fluid and robot states…
The solvation of hydrophobic solutes in water is special because liquid and gas are almost at coexistence. In the common hypernetted chain approximation to integral equations, or equivalently in the homogenous reference fluid of molecular…
Properties of classical molecular systems can be calculated with integral equation theories based on the Ornstein-Zernike (OZ) equation and a complementing closure relation. One such closure relation is the hyper netted chain (HNC)…
The effects of water wetting conditions on the transport properties of molecular nano-junctions are investigated theoretically by using a combination of classical molecular dynamics and first principles electronic transport calculations.…
Due to their current and future technological applications, including realisation of water filters and desalination membranes, water adsorption on graphitic sp$^{2}$-bonded carbon is of overwhelming interest. However, these systems are…
The interaction strength of molecular hydrogen and water to carbon nanomaterials is relevant to, among many applications, hydrogen storage, water treatment, and water flow. However, accurate interaction energies for hydrogen and water with…
The design of accurate helium-solute interaction potentials for the simulation of chemically complex molecules solvated in superfluid helium has long been a cumbersome task due to the rather weak but strongly anisotropic nature of the…
Many experiments have shown large flow enhancement ratios (up to 10^5) in carbon nanotubes (CNT) with diameters larger than 5nm. However, molecular dynamics simulations have never replicated these results maintaining a…
The capability to accurately predict flood flows via numerical simulations is a key component of contemporary flood risk management practice. However, modern flood models lack the capacity to accurately model flow interactions with linear…
Using density functional theory we calculate the density profiles of a binary solvent adsorbed around a pair of big solute particles. All species interact via repulsive Gaussian potentials. The solvent exhibits fluid-fluid phase separation…
We examine the nanoscale behavior of an equilibrium three-phase contact line in the presence of long-ranged intermolecular forces by employing a statistical mechanics of fluids approach, namely density functional theory (DFT) together with…
The electron-electron pair distribution functions (PDF) of the 2-D electron fluid (2DEF) in the quantum regime (at T=0) are calculated using a classical-map-hyper-netted-chain (CHNC) scheme and compared with currently available Quantum…
We use numerical simulations to investigate the properties of metal contacts to three-dimensional arrays of carbon nanotubes (CNTs). For undoped arrays top-contacted with high or low work function metals, electrostatic screening is very…
Co$_3$O$_4$ is an important catalyst for the oxidation of organic molecules in the liquid phase. Still, understanding the atomistic details of Co$_3$O$_4$-water interfaces under operando conditions remains extremely challenging. While ab…
We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…
The equilibrium density of fluids under nanoconfinement can differ substantially from their bulk density. Using a mean-field approach to describe the energetic landscape near the carbon nanotube (CNT) wall, we obtain analytical results…
In this work, we simulate the expected device performance and the scaling perspectives of Carbon nanotube Field Effect Transistors (CNT-FETs), with doped source and drain extensions. The simulations are based on the self-consistent solution…