The present work reports a generic methodology for deriving coarse-grained force fields based on iterative Boltzmann inversion and a generic simulation strategy implementing a cooling protocol for obtaining fully relaxed structures of amorphous amylose below the glass...

Asphalt binder is the main material for road pavement and building construction. It is a complex mixture composed of a large number of hydrocarbons with different molecular weights. The study of asphalt binders and asphalt concretes from a molecular perspective is an...

Fischer–Tropsch synthesis (FTS) is used extensively in the gas-to-liquids (GTL) process to produce clean, high-quality low emission transportation fuels from synthesis gas. In order to gain a better understanding of the phase behavior of the produced wax–water...

The purpose of this study was to evaluate the thermal (glass transition temperature), transport (self-diffusion), and rheological (viscosity, storage and loss modulus) properties of asphalt via laboratory experiments and molecular dynamics simulations. A 12-component...

Chameleon, a generalized Monte Carlo software for the phase space analysis of complex, realistic polymer systems is presented. Chameleon implements the so-called connectivity altering technique applied on polymer chains through Monte Carlo moves that do not mimic...

The properties of higher n-alkanes and their mixtures is a topic of significant interest for the oil and chemical industry. However, the experimental data at high temperatures are scarce. The present study focuses on simulating n-dodecane, n-octacosane, their binary...

The liquid range and applicability of deep eutectic solvents (DESs) are determined by their physicochemical properties. In this work, the physicochemical properties of glycolic acid:proline and malic acid:proline were evaluated experimentally and with MD simulations...

The objectives of this study are, 1) to simulate asphalt binder modified with exfoliated multi-layered graphite nanoplatelets (xGNP) using the Molecular Dynamics (MD) method, and 2) to analyze different modulus properties of these asphalt binder models compared with...

We report classical atomistic molecular dynamics simulations of four structurally diverse model asphaltenes, a model resin, and their respective mixtures in toluene or heptane under ambient conditions. Relatively large systems (∼50 000 atoms) and long time scales...

We present results from very long (on the order of several microseconds) atomistic molecular dynamics (MD) simulations for the density, microscopic structure, conformation, and local and segmental dynamics of pure, strictly monodisperse ring and linear poly(ethylene...

Nonequilibrium molecular dynamics (NEMD) simulations have been used to examine the structure and friction of stearic acid films adsorbed on iron surfaces with nanoscale roughness. The effect of pressure, stearic acid coverage, and level of surface roughness were...

This manuscript reports on the modulation of the photoreactivity of a series of chromones, also known as benzo-γ-pyrones, by absorption into a porous self-assembled host formed from phenylethynylene bis-urea macrocycles. Chromone and four derivatives namely...

The kinetics and thermodynamics of thermal decomposition of naphthalene and several mono- and dimethylnaphathalene derivatives have been established through reactive molecular dynamics simulations using ReaxFF. These results were compared to previous theoretical and...

The objectives of this molecular dynamics study are to simulate the asphalt model using the common components from the references, and to predict the physical properties of asphalt material. The asphalt model consists of three components: the asphaltene, aromatic, and...

Raney Nickel is a nanostructured catalyst which is used in a variety of industrial processes. It has a characteristic porous, amorphous structure. Since the structure of both the precursor alloy and the active form of Raney Nickel is determining the catalytic activity...

We investigate the binding mechanism in renin complexes, involving three drugs (remikiren, zankiren and enalkiren) and one lead compound, which was selected after screening the ZINC database. For this purpose, we used ab initio methods (the effective fragment...

Collagen forms a triple helix structure which consists of three tightly coiled polyproline II-type (PPII) strands with the repeating amino acid motif Xaa-Yaa-Gly, where Xaa and Yaa are often proline (Pro) and hydroxproline (Hyp), respectively. The thermal and...

How many solvent molecules and in what way do they interact directly with biomolecules? This is one of the most challenging questions regarding a deep understanding of biomolecular functionalism and solvation. We herein present a novel NMR spectroscopic study,...

Surface-initiated SET-LRP was used to synthesize polymer brush containing N-isopropylacrylamide and adamantyl acrylate using Cu(I)Cl/Me6-TREN as precursor catalyst and isopropanol/H2O as solvent. Different reaction conditions were explored to investigate the influence...

Quantum dynamics simulations are used to test and validate the hypothesis that enhanced electronic activity and energetic efficiency in hydrated proteins are due to water-mediated proton hopping between peptide and peptenol states. Water is thereby an integral part of...

In this study, the adsorption capacity of pure and activated carbon with regard to carbon monoxide (CO), carbon dioxide (CO2) and methane (CH4) gases at 298 K and pressure from 0.01 up to 2.0 MPa has been investigated computationally. Computational work refers to...

A new scheme is presented for the parameterization of pharmaceuticals in the context of the perturbed-chain statistical associating fluid theory (PC-SAFT). The pharmaceutical parameters are fitted to experimental solubility values in three different solvents, i.e., a...

In this study, the adsorption capacity of single-wall carbon nanotubes (SWCNTs) bundles with regard to the pure CH4, N2, CO and CO2 gases at 298K and pressure range from 0.01 up to 2.0MPa has been investigated experimentally and computationally. Experimental work...

One of the most challenging areas to which molecular simulation has contributed significantly over the last decades is without a doubt the accurate and efficient prediction of fluid phase equilibria. In this work we combine two of the most powerful methods that have...