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Applying chemical additives (molecule inhibitors or dispersants) is one of the common ways to control asphaltene agglomeration and precipitation. However, it is not clear why at some conditions the synthetic flocculation inhibitors as well…
Multiparticle collision dynamics (MPCD) enables to simulate fluid dynamics including both hydrodynamics and thermal fluctuations. Its main use concerns complex fluids, where the solvent interacts with concentrated solutes, may they be…
In Molecular Dynamics (MD) simulations, interactions between water molecules and graphitic surfaces are often modeled as a simple Lennard-Jones potential between oxygen and carbon atoms. A possible method for tuning this parameter consists…
We investigated theoretically water evaporation from concentrated supramolecular mixtures, such as solutions of polymers or amphiphilic molecules, using numerical resolutions of a one dimensional model based on mass transport equations.…
Low salinity waterflooding (LSWF) enhances oil recovery at low cost in carbonate reservoirs, but its effectiveness requires precise control of injected water chemistry and interaction with reservoir minerals. This study develops an…
Dynamic wetting plays an important role in the physics of multiphase flow, and has significant influence on many industrial and geotechnical applications. In this work, a modified smoothed particle hydrodynamics (SPH) model is employed to…
Asphaltene and smaller aromatic molecules tend to form linear nanoaggregates in bitumen.Over the years bitumen undergoes chemical aging and during this process, the size of the nanoaggregate increases. This increase is associated with an…
We consider a new class of model systems to study systematically the role of molecular shape in the transport properties of dense liquids. Our model is a liquid binary mixture where both the molecules are non-spherical and characterized by…
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…
We studied the hydration of a single methanol molecule in aqueous solution by first-principle DFT-based molecular dynamics simulation. The calculations show that the local structural and short-time dynamical properties of the water…
Recently, there is much interest in droplet condensation on soft or liquid/liquid-like substrates. Droplets can deform soft and liquid interfaces resulting in a wealth of phenomena not observed on hard, solid surfaces (e.g., increased…
Water is an associated liquid in which the main intermolecular interaction is the hydrogen bond (HB) which is limited to four per atom, independently of the number of neighbours. We have considered a hydrogen bond net superposed on Bernal's…
Mesoscale water-hydrophobic interfaces are of fundamental importance in multiple disciplines, but their molecular properties have remained elusive for decades due to experimental complications and alternate theoretical explanations.…
Polymers contain functional groups that participate in hydrogen bond (H-bond) with water molecules, establishing a robust H-bond network that influences bulk properties. This study utilized molecular dynamics (MD) simulations to examine the…
The occurrence of concentration and temperature gradients in saline microdroplets evaporating directly in air makes them unsuitable for nucleation studies where homogeneous composition is required. This can be addressed by immersing the…
Freeze-thaw cycles can be regularly observed in nature in water and are essential in industry and science. Objects present in the medium will interact with either an advancing solidification front during freezing or a retracting…
We study chemical aging in "COOEE bitumen" using molecular dynamic simulations. This model bitumen is composed of four realistic molecule types: saturated hydrocarbon, resinous oil, resin, and asphaltene. The aging reaction is modelled by…
We use molecular dynamics simulations to study the behavior of supercooled water subject to different stimuli from a diluted azobenzene hydrophobic probe. When the molecular motor does not fold, it acts as a passive probe, modifying the…
Molecular models of real fluids are validated by comparing the vapor-liquid surface tension from molecular dynamics (MD) simulation to correlations of experimental data. The considered molecular models consist of up to 28 interaction sites,…
We present a model for the joint self-assembly of amphiphilic polymers and small amphiphilic molecules (surfactants) in a dilute aqueous solution. The polymer is assumed to consist of a hydrophilic backbone and a large number of hydrophobic…