Tomaž Urbič
YOU?
Author Swipe
View article: Tuning the Surface Activity and Micellization of <i>closo</i> -Dodecaborate-Based Dianionic Surfactants via Linker and Counterion Selection
Tuning the Surface Activity and Micellization of <i>closo</i> -Dodecaborate-Based Dianionic Surfactants via Linker and Counterion Selection Open
To understand the impact of alkaline counterions on the self-assembly of atypical dianionic surfactants, we synthesized a series of novel amphiphilic compounds featuring a bulky dianionic head based on closo-dodecaborate and a hydrophobic …
View article: From hydrogen bonding to resonance: A molecular dynamics study of the rose water model in an alternating electric field
From hydrogen bonding to resonance: A molecular dynamics study of the rose water model in an alternating electric field Open
The effects of an alternating electric field on the rose water model were studied. The rose water model is a simple two-dimensional water model consisting of Lennard-Jones disks to which an explicit hydrogen bonding potential has been adde…
View article: Snowflake Model of Water: A Fast Approach for Calculation of Structural Properties of Liquid Water
Snowflake Model of Water: A Fast Approach for Calculation of Structural Properties of Liquid Water Open
We develop a statistical-mechanical model to calculate the structural properties of liquid water. The model is based on the generation of snowflake-like structures that serve as an approximation for the structure of liquid water. It is a t…
View article: Calculating a Phase Diagram of a Simple Water Model Using Unsupervised Machine Learning on Simulation Data
Calculating a Phase Diagram of a Simple Water Model Using Unsupervised Machine Learning on Simulation Data Open
We use unsupervised machine learning to construct a phase diagram of a simple 2D rose water model. The machine learning method that we use is a combination of dimensionality reduction methods and clustering algorithms. Two different data s…
View article: The phase diagram of Mercedes Benz model of water using nested sampling algorithm and molecular dynamics simulations
The phase diagram of Mercedes Benz model of water using nested sampling algorithm and molecular dynamics simulations Open
The Mercedes Benz (MB) model of water is quite popular for explaining the properties of water, but the complete phase diagram has not yet been published. In the MB model, water molecules are modelled as two-dimensional Lennard-Jones discs,…
View article: Code for molecular dynamics simulation of two dimensional Mercedes-Benz water model
Code for molecular dynamics simulation of two dimensional Mercedes-Benz water model Open
The Mercedes-Benz (MB) water model is a simple two-dimensional toy model of water that can reproduce many of the anomalous properties of water. Within the model, the water particles are represented as Lennard-Jones disks with explicitly ad…
View article: The Magnetic Field Freezes the Mercedes–Benz Water Model
The Magnetic Field Freezes the Mercedes–Benz Water Model Open
In this study, we investigate the impact of magnetic fields on the structural and thermodynamic properties of water. To accomplish this, we employed the Mercedes–Benz (MB) model, a two-dimensional representation of water using Lennard–Jone…
View article: Areas of anomalous properties as function of shape of potential
Areas of anomalous properties as function of shape of potential Open
By molecular dynamics and Monte Carlo simulations we have determined regions and hierarchy of anomalies in the purely repulsive core-softened system. The particles are repelling each other through an isotropic core-softened potential with …
View article: Thermodynamics of the ion association of potassium cobalt(III) bis(1,2-dicarbollide) in acetonitrile, methanol and dimethyl sulfoxide
Thermodynamics of the ion association of potassium cobalt(III) bis(1,2-dicarbollide) in acetonitrile, methanol and dimethyl sulfoxide Open
The molar conductivities, Λ, of dilute solutions of potassium cobalt(III) bis(1,2-dicarbollide) (K[COSAN]) in methanol (MeOH), acetonitrile (MeCN) and dimethyl sulfoxide (DMSO) were determined at different temperature ranges. The data were…
View article: Angle-dependent integral equation theory improves results of thermodynamics and structure of rose water model
Angle-dependent integral equation theory improves results of thermodynamics and structure of rose water model Open
Orientation-dependent integral equation theory (ODIET) was applied to the rose water model. Structural and thermodynamic properties of water modeled with the rose model were calculated using ODIET and compared to results from orientation-a…
View article: Simple Model of Liquid Water Dynamics
Simple Model of Liquid Water Dynamics Open
We develop an analytical statistical-mechanical model to study the dynamic properties of liquid water. In this two-dimensional model, neighboring waters can interact through a hydrogen bond, a van der Waals contact, or an ice-like cage str…
View article: Water–Aluminum Interaction as Driving Force of Linde Type A Aluminophosphate Hydration
Water–Aluminum Interaction as Driving Force of Linde Type A Aluminophosphate Hydration Open
Linde type A (LTA) aluminophosphate is a promising candidate for an energy storage material used for low-temperature solar and waste-heat management. The mechanism of reversible water adsorption, which is the basis for potential industrial…
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 electric field changes the anomalous properties of the Mercedes Benz water model
The electric field changes the anomalous properties of the Mercedes Benz water model Open
The influence of a homogeneous constant electric field on water properties was assessed.
View article: Monte Carlo simulations of simple two dimensional water-alcohol mixtures
Monte Carlo simulations of simple two dimensional water-alcohol mixtures Open
Simple alcohols such as methanol and ethanol, are organic chemicals that can be used to store energy, which can be used as an alternative to fossil fuels. Each alcohol has at least one hydroxyl group attached to a carbon atom of an alkyl g…
View article: Computing dissipative particle dynamics interactions to render molecular structure and temperature-dependent properties of simple liquids
Computing dissipative particle dynamics interactions to render molecular structure and temperature-dependent properties of simple liquids Open
Simulating structural and thermodynamical properties of liquids has always been a challenge. Typical examples of liquids that demonstrate particular structure and properties are water and the low molecular weight alcohols, for which hydrog…