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The adsorption energies and orientation of methanol on graphene are determined from first-principles density functional calculations. We employ the well-tested vdW-DF method that seamlessly includes dispersion interactions with all of the…
First-principles molecular dynamics (FPMD) simulations are performed on 6 and 12% Na in dense liquid N. A detailed description of structural and electronic properties leading to an understanding of the effect of Na-doping on the…
Environmental molecular beam experiments are used to examine water interactions with liquid methanol films at temperatures from 170 K to 190 K. We find that water molecules with 0.32 eV incident kinetic energy are efficiently trapped by the…
The difference Delta F between free energies has applications in biology, chemistry, and pharmacology. The value of Delta F can be estimated from experiments or simulations, via fluctuation theorems developed in statistical mechanics.…
Molecular dynamics simulations provide a versatile framework to study interfacial heat transport, but their accuracy remains limited by the accuracy of available interatomic potentials. In the past, researchers have adopted the use of…
From the microscopic scale to the petroleum-reservoir scale, the interfacial phenomena of the crude oil-water-rock system crucially control an immiscible flow in a porous reservoir. One of the key mechanisms is crude oil droplet…
An accurate prediction of the surface potential at the air-water interface is critical to calculating ion hydration free energies and electrochemical half-cell potentials. Using Density Functional Theory (DFT), model interfacial…
Molecular dynamics simulation is a prominent way of analyzing the dynamic properties of a system. The molecular dynamics simulation of diffusion, an important transport property, of dilute solution of cysteine in SPCE water at five…
We investigate the dynamics of water confined in soft ionic nano-assemblies, an issue critical for a general understanding of the multi-scale structure-function interplay in advanced materials. We focus in particular on hydrated…
Aims. We aim to improve a previous model for the prediction of column densities and deuterium fractions of non- and singly deuterated methanol. Thereby, we try to identify crucial chemical and physical parameters, for which the study of…
The spatial distributions of the valence-electron density and the total energy reliefs for water (or methanol) migration on the free surface of graphene are obtained, by using the electron density functional and ab initio pseudopotential…
We present an experimental and numerical study of immiscible two-phase flow in 3-dimensional (3D) porous media to find the relationship between the volumetric flow rate ($Q$) and the total pressure difference ($\Delta P$) in the steady…
We study the formation of water and methanol in the dense cloud conditions to find the dependence of its production rate on the binding energies, reaction mechanisms, temperatures, and grain site number. We wish to find the effective grain…
We developed functional surfaces of laser-microstructured silicon coated with blends of polystyrene (PS) and poly(N-isopropylacrylamide) (PNIPAM) and we study their switching wetting behavior between hydrophilicity and hydrophobicity. Large…
Atomistic molecular dynamics simulations are used to investigate $^1$H NMR $T_1$ relaxation of water from paramagnetic Gd$^{3+}$ ions in solution at 25$^{\circ}$C. Simulations of the $T_1$ relaxivity dispersion function $r_1$ computed from…
Dynamical mechanical analysis (DMA)(f=0.2 - 100 Hz) is used to study the dynamics of confined water in mesoporous Gelsil (2.6 nm and 5 nm pores) and Vycor (10 nm) in the temperature range from T=80 K to 300 K. Confining water into nanopores…
We focus on polymer-grafted nanoparticles (PGNP). A PGNP is composed of two different layers: the hard core of a nanoparticle and the soft corona of grafted polymers on the surface. It is predicted that PGNPs with these two distinct layers…
Thermoresponsive polymer architectures have become integral building blocks of 'smart' functional materials in modern applications. For a large range of developments, e.g., for drug delivery or nanocatalytic carrier systems, the selective…
We suggest a theoretical description of the force-induced translocation dynamics of a polymer chain through a nanopore. Our consideration is based on the tensile (Pincus) blob picture of a pulled chain and the notion of propagating front of…
A many body Hamiltonian involving the mean field for a projected spherical single particle basis, the pairing interactions for alike nucleons and the dipole-dipole proton-neutron interactions in the particle-hole ($ph$) and…