Aurélien Perera
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View article: Microscopic Structure of Aqueous Alkylamine mixtures: a Computer Simulation Study
Microscopic Structure of Aqueous Alkylamine mixtures: a Computer Simulation Study Open
Aqueous alkylamine mixtures are studied by computer simulations in order to understand the microscopic origin of the water rich side prominent x-ray scattering pre-peaks reported in a recent study. These pre-peaks are puzzling in view of t…
View article: Microscopic Structure of Neat Linear Alkylamine Liquids: An X-Ray Scattering and Computer Simulation Study
Microscopic Structure of Neat Linear Alkylamine Liquids: An X-Ray Scattering and Computer Simulation Study Open
Linear amines, from propylamine to nonylamine, are studied under ambient conditions by X-ray scattering and molecular dynamics simulations of various force field models. The major finding is that the prepeak in alkylamines is about 1 order…
View article: Site-site interaction model for alcohol models in two-dimensions
Site-site interaction model for alcohol models in two-dimensions Open
An interaction site-based model of two-dimensional alcohols is proposed as a follow up of the recent SSMB site-site model for 2D water [J. Mol. Liq. 386 (2023 122475]. Computer simulation studies indicate that the model exhibits hbond-type…
View article: On the microscopic structure of neat linear alkylamine liquids: an x-ray scattering and computer simulation study
On the microscopic structure of neat linear alkylamine liquids: an x-ray scattering and computer simulation study Open
Ambient condition linear amines, from propylamine up to nonylamine, are studied by x-ray scattering and Molecular Dynamics simulations of various force field models. The major finding is that the pre-peak in alkylamines is of about one ord…
View article: Concentration Fluctuation/Microheterogeneity Duality Illustrated with Aqueous 1,4-Dioxane Mixtures
Concentration Fluctuation/Microheterogeneity Duality Illustrated with Aqueous 1,4-Dioxane Mixtures Open
The structural properties of aqueous 1-4 dioxane mixtures are studied by computer simulations of different water and dioxane force field models, from the perspective of illustrating the link between structural properties at the molecular l…
View article: The influence of charge ordering in the microscopic structure of monohydroxy alcohols
The influence of charge ordering in the microscopic structure of monohydroxy alcohols Open
While radiation scattering data provides insight inside the microstructure of liquids, the Debye relation relating the scattering intensity I ( k ) to the atom–atom structure factors shows that, ultimately, it is these individual…
View article: On the dual behaviour of water in octanol-rich aqueous <i>n</i>-octanol mixtures: an X-ray scattering and computer simulation study
On the dual behaviour of water in octanol-rich aqueous <i>n</i>-octanol mixtures: an X-ray scattering and computer simulation study Open
Water is found to be structure breaker in octanol rich aqueous 1-octanol mixtures and structure maker/preserver when it is branched octanol.
View article: Reply to the ‘Comment on “Universal features in the lifetime distribution of clusters in hydrogen-bonding liquids”’ by J. Grelska, <i>Phys. Chem. Chem. Phys.</i>, 2024, <b>26</b>, https://doi.org/10.1039/D3CP05269A
Reply to the ‘Comment on “Universal features in the lifetime distribution of clusters in hydrogen-bonding liquids”’ by J. Grelska, <i>Phys. Chem. Chem. Phys.</i>, 2024, <b>26</b>, https://doi.org/10.1039/D3CP05269A Open
Besides confirming our calculations on other liquids, J. Grelska claims that the 1st peak is the topology peak, confusing it with its the species dependence, while it is the 3rd peak which reflects topology, specifically in the sense of br…
View article: On the dual behaviour of water in octanol-rich aqueous n-octanol mixtures: an x-ray scattering and computer simulation study
On the dual behaviour of water in octanol-rich aqueous n-octanol mixtures: an x-ray scattering and computer simulation study Open
Aqueous n-octanol (n=1,2,3,4) mixtures from the octanol rich side are studied by x-ray scattering and computer simulation, with focus on structural changes, particularly in what concerns the hydration of the hydroxyl-group aggregated chain…
View article: Role of Charge Ordering in the Dynamics of Cluster Formation in Associated Liquids
Role of Charge Ordering in the Dynamics of Cluster Formation in Associated Liquids Open
Liquids are archetypes of disordered systems, yet liquids of polar molecules are locally more ordered than nonpolar molecules, due to the Coulomb interaction based charge ordering phenomenon. Hydrogen bonded liquids, such as water or alcoh…
View article: Dynamical correlations in simple disorder and complex disorder liquid
Dynamical correlations in simple disorder and complex disorder liquid Open
Liquids in equilibrium exhibit two types of disorder, simple and complex. Typical simple disorder liquid are liquid nitrogen, or weakly polar liquids. Complex liquids concern those who can form long lived local assemblies, and cover a larg…
View article: A site-site interaction two-dimensional model with water like structural properties
A site-site interaction two-dimensional model with water like structural properties Open
A site-site interaction model is proposed for water in two-dimension, as an alternative to the traditional Mercedes-Benz model. In MB model, water molecules are modeled as 2-dimensional Lennard-Jones disks with three hydrogen bonding arms …
View article: The influence of charge ordering in the microscopic structure of monohydroxy alcohols
The influence of charge ordering in the microscopic structure of monohydroxy alcohols Open
While radiation scattering data provides insight inside the microstructure of liquids, the Debye relation relating the scattering intensity $I(k)$ to the atom-atom structure factors $S_{ab}(k)$ shows that, ultimately, it is these individua…
View article: On the role charge ordering in the dynamics of cluster formation in associated liquids
On the role charge ordering in the dynamics of cluster formation in associated liquids Open
Liquids are archetypes of disordered systems, yet liquids of polar molecules are locally more ordered than non-polar molecules, due to the Coulomb interaction based charge ordering phenomenon. Hydrogen bonded liquids, such as water or alco…
View article: Camel back shaped Kirkwood–Buff integrals
Camel back shaped Kirkwood–Buff integrals Open
Some binary mixtures, such as specific alcohol–alkane mixtures or even water–tbutanol, exhibit two humps “camel back” shaped Kirkwood–Buff integrals (KBIs). This is in sharp contrast with the usual KBIs of binary mixtures having a single e…
View article: Lifetime Distribution of Clusters in Binary Mixtures Involving Hydrogen Bonding Liquids
Lifetime Distribution of Clusters in Binary Mixtures Involving Hydrogen Bonding Liquids Open
Hydrogen bonded liquids are associated liquids and tend to exhibit local inhomogeneity in the form of clusters and segregated sub-nano domains. It is an open question as to whether Hbonded clusters in pure water have common features with t…
View article: Isomeric effects in structure formation and dielectric dynamics of different octanols
Isomeric effects in structure formation and dielectric dynamics of different octanols Open
The microstructure of associated liquids promoted by hydrogen bonding is strongly constrained by charge order and steric hindrance which is demonstrated for the case of linear and branched octanols.
View article: On the X‑ray Scattering Pre-peak of Linear\nMono-ols and the Related Microstructure from Computer Simulations
On the X‑ray Scattering Pre-peak of Linear\nMono-ols and the Related Microstructure from Computer Simulations Open
The X-ray scattering\nintensities (I(k)) of linear alkanols\nOH(CH2)n−1CH3 obtained from experiments (methanol to 1-undecanol)\nand computer simulations (methanol to 1-nonanol) of different force\nfield models are comparatively studied pa…
View article: On the X-ray Scattering Pre-peak of Linear Mono-ols and the Related Microstructure from Computer Simulations
On the X-ray Scattering Pre-peak of Linear Mono-ols and the Related Microstructure from Computer Simulations Open
The X-ray scattering intensities I(k) of linear alkanols OH(CH2)n-1CH3, obtained from experiments (methanol to 1-undecanol) and computer simulations (methanol to 1-nonanol) of different force field models, are comparatively studied, partic…
View article: Towards ultra-high gradient particle acceleration in carbon nanotubes
Towards ultra-high gradient particle acceleration in carbon nanotubes Open
Charged particle acceleration using solid-state nanostructures is attracting new attention in recent years as a method of achieving ultra-high acceleration gradients in the order of TV/m. The use of carbon nanotubes (CNTs) has the potentia…
View article: Structural behavior of aqueous <i>t</i>-butanol solutions from large-scale molecular dynamics simulations
Structural behavior of aqueous <i>t</i>-butanol solutions from large-scale molecular dynamics simulations Open
Large-scale molecular dynamics simulations are reported for aqueous t-butanol (TBA) solutions. The CHARMM generalized force field (CGenFF) for TBA is combined with the TIP4P/2005 model for water. Unlike many other common TBA models, the CG…
View article: Microscopic origin of the scattering pre-peak in aqueous propylamine mixtures: X-ray and neutron experiments <i>versus</i> simulations
Microscopic origin of the scattering pre-peak in aqueous propylamine mixtures: X-ray and neutron experiments <i>versus</i> simulations Open
The structure of aqueous propylamine mixtures is investigated through X-ray and neutron scattering experiments, and the scattered intensities compared with computer simulation data.
View article: A comparative study of aqueous DMSO mixtures by computer simulations and integral equation theories
A comparative study of aqueous DMSO mixtures by computer simulations and integral equation theories Open
Several computer simulation studies of aqueous dimethylsulfoxyde with\ndifferent force field models, and conducted by different authors, point out to\nan anomalous depressing of second and third neighbour correlations of the\nwater-water r…