Nancy C. Forero‐Martinez
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View article: A kinetic model to simulate charge flow through an electro-chemical half-cell
A kinetic model to simulate charge flow through an electro-chemical half-cell Open
A kinetic model of the electron transfer at the electrode/electrolyte interface is developed, implemented in a Monte Carlo framework, and applied to simulate this process in idealized systems consisting of the primitive model of electrolyt…
View article: A kinetic model to simulate charge flow through an electrochemical half cell
A kinetic model to simulate charge flow through an electrochemical half cell Open
A kinetic model of the electron transfer at the electrode / electrolyte solution interface is developed, implemented in a Monte Carlo framework, and applied to simulate this process in idealised systems consisting of the primitive model of…
View article: Simulation Study of the Water Ordering Effect of the β-(1,3)-Glucan Callose Biopolymer
Simulation Study of the Water Ordering Effect of the β-(1,3)-Glucan Callose Biopolymer Open
Callose, a polysaccharide closely related to cellulose, plays a crucial role in plant development and resistance to environmental stress. These functions are often attributed to the enhancement by callose of the mechanical properties of se…
View article: A simulation study of the water ordering effect of callose
A simulation study of the water ordering effect of callose Open
Callose, a polysaccharide closely related to cellulose, is a minority component of the plant cell wall, playing a crucial role, among others, in plants' development and resistance to environmental stress. These functions are often attribut…
View article: The Effect of Electric Fields on the Structure of Water/Acetonitrile Mixtures
The Effect of Electric Fields on the Structure of Water/Acetonitrile Mixtures Open
We study the effect of macroscopic electric fields on the structure of water/acetonitrile mixtures at high acetonitrile content by molecular dynamics simulations. We find that the linear response regime extends up to roughly 0.1 V nm −1 in…
View article: Water Harvesting by Thermoresponsive Ionic Liquids: A Molecular Dynamics Study of the Water Absorption Kinetics and of the Role of Nanostructuring
Water Harvesting by Thermoresponsive Ionic Liquids: A Molecular Dynamics Study of the Water Absorption Kinetics and of the Role of Nanostructuring Open
Ionic liquids (ILs) whose water solutions are thermoresponsive provide an appealing route to harvest water from the atmosphere at an energy cost that can be accessed by solar heating. IL/water solutions that present a lower critical soluti…
View article: Molecular Simulation Strategies for Understanding the Degradation Mechanisms of Acrylic Polymers
Molecular Simulation Strategies for Understanding the Degradation Mechanisms of Acrylic Polymers Open
Acrylic polymers, commonly used in paints, can degrade over time by several different chemical and physical mechanisms, depending on structure and exposure conditions. While exposure to UV light and temperature results in irreversible chem…
View article: Water harvesting by thermoresponsive ionic liquids: A molecular dynamics study of the water absorption kinetics and of the role of nanostructuring
Water harvesting by thermoresponsive ionic liquids: A molecular dynamics study of the water absorption kinetics and of the role of nanostructuring Open
Ionic liquids (IL) whose water solutions are thermoresponsive provide an appealing route to harvest water from the atmosphere at an energy cost that can be filled by solar heating. IL/water solutions that present a lower critical solution …
View article: Water harvesting by thermoresponsive ionic liquids: A molecular dynamics study of the water absorption kinetics and of the role of nanostructuring
Water harvesting by thermoresponsive ionic liquids: A molecular dynamics study of the water absorption kinetics and of the role of nanostructuring Open
Ionic liquids (IL) whose water solutions are thermoresponsive provide an appealing route to harvest water from the atmosphere at an energy cost that can be filled by solar heating. IL/water solutions that present a lower critical solution …
View article: Virtual Screening for Organic Solar Cells and Light Emitting Diodes
Virtual Screening for Organic Solar Cells and Light Emitting Diodes Open
The field of organic semiconductors is multifaceted and the potentially suitable molecular compounds are very diverse. Representative examples include discotic liquid crystals, dye‐sensitized solar cells, conjugated polymers, and graphene‐…
View article: Thermoresponsive Ionic Liquid/Water Mixtures: From Nanostructuring to Phase Separation
Thermoresponsive Ionic Liquid/Water Mixtures: From Nanostructuring to Phase Separation Open
The thermodynamics, structures, and applications of thermoresponsive systems, consisting primarily of water solutions of organic salts, are reviewed. The focus is on organic salts of low melting temperatures, belonging to the ionic liquid …
View article: Acrylic Paints: An Atomistic View of Polymer Structure and Effects of Environmental Pollutants
Acrylic Paints: An Atomistic View of Polymer Structure and Effects of Environmental Pollutants Open
Most of the artwork and cultural heritage objects are stored in museums under conditions that are difficult to monitor. While advanced technologies aim to control and prevent the degradation of cultural heritage objects in line with preven…
View article: Surface of Half-Neutralized Diamine Triflate Ionic Liquids. A Molecular Dynamics Study of Structure, Thermodynamics, and Kinetics of Water Absorption and Evaporation
Surface of Half-Neutralized Diamine Triflate Ionic Liquids. A Molecular Dynamics Study of Structure, Thermodynamics, and Kinetics of Water Absorption and Evaporation Open
Surface properties of room temperature ionic liquids (RTILs) consisting of half neutralized diamine cations (H2N-(CH2)n-NH3+, n = 2, 4) and triflate anions have been investigated by molecular dynamics simulations, based on an empirical ato…
View article: Backbone Chemical Composition and Monomer Sequence Effects on Phenylene Polymer Persistence Lengths
Backbone Chemical Composition and Monomer Sequence Effects on Phenylene Polymer Persistence Lengths Open
Despite a vast body of the literature devoted to the use of phenylene polymers in the fabrication of graphene nanoribbons, the study of the physical properties of these precursors still poses open questions whose answers will certainly con…
View article: Solubility study of tobramycin in room temperature ionic liquids: an experimental and computational based study
Solubility study of tobramycin in room temperature ionic liquids: an experimental and computational based study Open
Herein, we present a computational and experimental study assessing the solubility of tobramycin1in a series of hydrophilic room temperature ionic liquids (RTIL).