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We provide experimental and numerical evidence of a new class of soft nanocolloids: star-like microgels with thermoresponsive character. This is achieved by using the standard precipitation polymerization synthesis of…
Molecular dynamics simulations are obtained and analyzed to study pairing of 1-hexyl-3-methylimidazolium and tetrafluoroborate ions in n-pentanol, in particular by evaluating the potential-of-mean-force between counter ions. The present…
We investigate the molecular acceptors 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA), 2,3,5,6-tetra uoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ), and 4,5,9,10-pyrenetetraone (PYTON) on Ag(111) using densityfunctional theory.…
Polymer-grafted nanoparticles (PGNPs) can provide property profiles than cannot be obtained individually by polymers or nanoparticles (NPs). Here, we have studied the mixing--demixing transition of symmetric copolymer melts of…
A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics…
Understanding properties of Quark-Gluon Plasma requires an unbiased comparison of experimental data with theoretical predictions. To that end, we developed the dynamical energy loss formalism which, in distinction to most other methods,…
We present a first principles-quality potential energy surface (PES) describing the inter-atomic forces for hydrogen atoms interacting with free-standing graphene. The PES is a high-dimensional neural network potential that has been…
In this work, we perform experiments with spherical polyacrylamide (PAAm) hydrogel drops/spheres, spanning a broad range of shear moduli and impact velocities on hydrophilic (plasma-treated glass) and hydrophobic (silane-coated) substrates,…
We review recent results of molecular dynamics simulations of two models of liquid water, the extended simple point charge (SPC/E) and the Mahoney-Jorgensen transferable intermolecular potential with five points (TIP5P), which is closer to…
The percentage removal of phenol from aqueous solution by emulsion liquid membrane and emulsion leakage was investigated experimentally for various parameters such as membrane:internal phase ratio, membrane:external phase ratio,…
The extent to which biological interfaces affect the dynamics of water plays a key role in the exchange of matter and chemical interactions that are essential for life. The density and the mobility of water molecules depend on their…
Accurate methane sorption prediction across heterogeneous coal ranks requires models that combine thermodynamic consistency, efficient knowledge transfer across data-scarce geological systems, and calibrated uncertainty estimates,…
To analyze hydration effects on macromolecular diffusion, the friction coefficients of macromolecules were examined using molecular dynamics simulations with an all-atom model. In the present study, a method was introduced to decompose the…
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…
Subject of this work is to investigate the kinetics of mass transfer of volatile amphiphiles from their vapors to aqueous drops, and from the saturated aqueous drop solutions to air. The used amphiphiles are benzyl acetate, linalool, and…
The separation of liquid mixture components is relevant to many applications -- ranging from water purification to biofuel production -- and is a growing concern related to the UN Sustainable Development Goals (SDGs), such as ``Clean water…
The determination of potentials of mean force for solute insertion in a membrane by means of all-atom molecular dynamics simulations is often hampered by sampling issues. A multiscale approach to conformational sampling was recently…
Dynamics of adsorption and desorption of (4S)-N on amorphous solid water are analyzed using molecular dynamics simulations. The underlying potential energy surface was provided by machine-learned interatomic potentials. Binding energies…
By combining the local density approximation (LDA) with dynamical mean field theory (DMFT), we report a systematic analysis of the spectral properties of $\delta$-plutonium with varying $5f$ occupancy. The LDA Hamiltonian is extracted from…
We revisit the fundamental problem of liquid-liquid dewetting and perform a detailed comparison of theoretical predictions based on thin-film models with experimental measurements obtained by atomic force microscopy (AFM). Specifically, we…