We propose an unequivocal top-down strategy to build state independent coarse-grained force fields based on the homonuclear Mie chain model. Then, this approach is applied to predict thermophysical properties (equilibrium, interfacial and transport) of nonassociating...
Microscopic Structure, Conformation, and Dynamics of Ring and Linear Poly(ethylene oxide) Melts from Detailed Atomistic Molecular Dynamics Simulations: Dependence on Chain Length and Direct Comparison with Experimental Data
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...
Periodic DFT Study of Rutile IrO2: Surface Reactivity and Catechol Adsorption
IrO2 is a key material for photocatalytic applications as water oxidation catalyst. Despite its increasing interest, little is known about its molecular structure and reactivity. In this study, the surface properties of stoichiometric rutile IrO2 are investigated by...
Experimental and Molecular Modeling Evaluation of the Physicochemical Properties of Proline-Based Deep Eutectic Solvents
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...
Effect of Oxygenation on Carbon Dioxide Absorption and Thermophysical Properties of Ionic Liquids: Experiments and Modeling Using Electrolyte PC-SAFT
The thermophysical properties (decomposition temperature, glass transition temperature, density, and viscosity) of imidazolium-based ionic liquids (ILs) paired with the tricyanomethanide ([TCM]−) anion and the bis(trifluoromethylsulfonyl)imide ([Tf2N]−) anion were...
Carbon Dioxide Solubilities and Diffusivities in 1-Alkyl-3-methylimidazolium Tricyanomethanide Ionic Liquids: An Experimental and Modeling Study
The solubility and diffusivity of CO2 in a series of 1-alkyl-3methylimidazolium tricyanomethanide ionic liquids ([Cnmim][TCM] with n = 2, 4, 6, 7, 8; ILs) was studied using a magnetic suspension balance at temperatures ranging from 298 to 353 K and pressures up to 2...
Experimental and Molecular Dynamics Simulation Study on Thermal, Transport, and Rheological Properties of Asphalt
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, Connectivity Altering Software for Tackling Properties of Realistic Polymer Systems
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...
Molecular Dynamics Simulation of Pure n -Alkanes and Their Mixtures at Elevated Temperatures Using Atomistic and Coarse-Grained Force Fields
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...
Generation and Properties of the New Asphalt Binder Model Using Molecular Dynamics (MD)
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...