Канал: ATOMS UFRJ

Michael Shirts - Learning how to build molecules that fold like proteins

Michael Shirts - Learning how to build molecules that fold like proteins

Martin Blunt - Flow in Porous Media in the Energy Transition

Martin Blunt - Flow in Porous Media in the Energy Transition

Carlos Bassani - Emergence of Mesomorphology from Molecular Ordering: Faceted Nanocrystals ...

Carlos Bassani - Emergence of Mesomorphology from Molecular Ordering: Faceted Nanocrystals ...

Lourdes Vega - A planet in search for sustainable energy - what is the role of photocatalysis ...

Lourdes Vega - A planet in search for sustainable energy - what is the role of photocatalysis ...

Do Átomo ao Produto - XI Workshop

Do Átomo ao Produto - XI Workshop

EngenhATOMS: Do átomo ao produto, do laboratório para todos

EngenhATOMS: Do átomo ao produto, do laboratório para todos

Inside ATOMS - A journey through the matter

Inside ATOMS - A journey through the matter

Tuanan Lourenço - Ion-pairing in Ionic Liquid-based Electrolytes

Tuanan Lourenço - Ion-pairing in Ionic Liquid-based Electrolytes

Eric Furst - Dissipative self-assembly of colloidal dispersions

Eric Furst - Dissipative self-assembly of colloidal dispersions

Liangliang Huang - Computer Simulation of Water/Solid Interactions

Liangliang Huang - Computer Simulation of Water/Solid Interactions

Silvana Mattedi - Separation of cellulose nanocrystals from natural fibers using ionic liquids

Silvana Mattedi - Separation of cellulose nanocrystals from natural fibers using ionic liquids

Sepideh Razavi - Dynamics of Multi‐component Fluids near Interfaces in Relation to Pickering Foams

Sepideh Razavi - Dynamics of Multi‐component Fluids near Interfaces in Relation to Pickering Foams

Richard Elliott - Inferences of Acidity and Basicity Through the Master Equation Method

Richard Elliott - Inferences of Acidity and Basicity Through the Master Equation Method

Rebecca Lindsey - Machine Learning: a Route to High Accuracy Simulation of Complex Reacting Systems

Rebecca Lindsey - Machine Learning: a Route to High Accuracy Simulation of Complex Reacting Systems

Arthi Jayaraman - Connecting modeling, simulations, & machine learning with experiments for ...

Arthi Jayaraman - Connecting modeling, simulations, & machine learning with experiments for ...

Achille Giacometti - Statistical Mechanics of Self-Assembly in Liquid Crystals and Biopolymers

Achille Giacometti - Statistical Mechanics of Self-Assembly in Liquid Crystals and Biopolymers

Jos Derksen - Simulations of multiphase flow at multiple scales

Jos Derksen - Simulations of multiphase flow at multiple scales

Jodie Lutkenhaus - A Pinch of Salt and a Splash of Water: Polyelectrolyte Complexes' Glass ...

Jodie Lutkenhaus - A Pinch of Salt and a Splash of Water: Polyelectrolyte Complexes' Glass ...

Germán Pérez-Sánchez - Key aspects when modelling amphiphiles with MARTINI

Germán Pérez-Sánchez - Key aspects when modelling amphiphiles with MARTINI

Joan Brennecke - Gas Separations with Ionic-Liquid Based Facilitated Transport Membranes

Joan Brennecke - Gas Separations with Ionic-Liquid Based Facilitated Transport Membranes

X Workshop ATOMS 2022

X Workshop ATOMS 2022

ATOMS Seminars: 2023 teaser

ATOMS Seminars: 2023 teaser

Molecular engineering of salt-containing polymer photoresists and electroactive membranes

Molecular engineering of salt-containing polymer photoresists and electroactive membranes

An interrelated approach for exploring the interfacial properties of fluid mixtures

An interrelated approach for exploring the interfacial properties of fluid mixtures

Molecular insights gleaned from residual entropy

Molecular insights gleaned from residual entropy

Introduction to the Lattice-Boltzmann method: From the micro to the macroscale

Introduction to the Lattice-Boltzmann method: From the micro to the macroscale

Recent developments in the thermodynamics of water and electrolytes

Recent developments in the thermodynamics of water and electrolytes

Flory-Huggins Revisited: Non-idealities due to size, polarity, induction, and hydrogen bonding

Flory-Huggins Revisited: Non-idealities due to size, polarity, induction, and hydrogen bonding

Atomistic and Mesoscopic Simulations for the Prediction of Polymer Properties

Atomistic and Mesoscopic Simulations for the Prediction of Polymer Properties

Insights into the Adsorption and Phase Behaviour of Fluids in Nanoporous Materials

Insights into the Adsorption and Phase Behaviour of Fluids in Nanoporous Materials

Breaking Ultrathin Ionic Wires at LNNano: Experiments and Simulations

Breaking Ultrathin Ionic Wires at LNNano: Experiments and Simulations

Navigating the landscape of advanced materials

Navigating the landscape of advanced materials

New developments in microporous materials characterization based on molecular simulation

New developments in microporous materials characterization based on molecular simulation

Molecular Simulation study on the wetting behavior of Zwitterion Grafted Polymer Membranes

Molecular Simulation study on the wetting behavior of Zwitterion Grafted Polymer Membranes

Bridging Molecular and Thermodynamic Properties Using the Virial Equation of State

Bridging Molecular and Thermodynamic Properties Using the Virial Equation of State

How molecular-lvl modeling and machine learning can accelerate the discovery of nanoporous materials

How molecular-lvl modeling and machine learning can accelerate the discovery of nanoporous materials

Simulating molecules and systems with quantum-mechanical thermochemistry

Simulating molecules and systems with quantum-mechanical thermochemistry

Polarization Effects in the Prediction of Thermodynamic Properties by Molecular Simulation

Polarization Effects in the Prediction of Thermodynamic Properties by Molecular Simulation

Compressibility of Nanoconfined Fluids: Relating Atomistic Modeling to Ultrasonic Experiments

Compressibility of Nanoconfined Fluids: Relating Atomistic Modeling to Ultrasonic Experiments

Bridging the gap from laboratory trials to field gas hydrate applications

Bridging the gap from laboratory trials to field gas hydrate applications

Understanding Activity Models

Understanding Activity Models

Rocketwater: useful for modeling and explaining water structure-property relationships

Rocketwater: useful for modeling and explaining water structure-property relationships

Understanding Water-in-Salt Electrolytes: A Case Study on LiTFSI Aqueous Solutions

Understanding Water-in-Salt Electrolytes: A Case Study on LiTFSI Aqueous Solutions

Technologies for the Separation and Recovery of Fluorinated Greenhouse Gases from Refrigerants

Technologies for the Separation and Recovery of Fluorinated Greenhouse Gases from Refrigerants

Confinement-Induced Compression and High Pressure Nano-Phases

Confinement-Induced Compression and High Pressure Nano-Phases

Individual Ion Activity Coefficients: Insights from Simulations

Individual Ion Activity Coefficients: Insights from Simulations

Easy molecule insertions (or avoiding these)

Easy molecule insertions (or avoiding these)

Self-assembly of anisotropic colloidal particles under confinement

Self-assembly of anisotropic colloidal particles under confinement

Adsorption and transport in nanoporous materials

Adsorption and transport in nanoporous materials

Thermodynamics of Adsorption-Induced Deformation of Nanoporous Solids

Thermodynamics of Adsorption-Induced Deformation of Nanoporous Solids

Coarse graining with the SAFT-γ Mie equation of state: theory informing simulation

Coarse graining with the SAFT-γ Mie equation of state: theory informing simulation

Charge Inversion in the Electrical Double Layer: Applications and Theory

Charge Inversion in the Electrical Double Layer: Applications and Theory

Association-based Activity Coefficient Models for Nonelectrolyte and Electrolyte Solutions

Association-based Activity Coefficient Models for Nonelectrolyte and Electrolyte Solutions

What do molecular simulations teach us about ice nucleation?

What do molecular simulations teach us about ice nucleation?

Thermodynamics of hydration from the perspective of the molecular quasichemical theory of solutions

Thermodynamics of hydration from the perspective of the molecular quasichemical theory of solutions

Characterizing the Physicochemical Behavior of DES: Approaches For Practical Applications

Characterizing the Physicochemical Behavior of DES: Approaches For Practical Applications

The Molecular Simulation Design Framework (MoSDeF): Capabilities and Applications

The Molecular Simulation Design Framework (MoSDeF): Capabilities and Applications

Recent Advances in Thermophysical Property Prediction

Recent Advances in Thermophysical Property Prediction

Learning Battery Non Equilibrium Thermodynamics from Images

Learning Battery Non Equilibrium Thermodynamics from Images

Adsorption. What else?

Adsorption. What else?

Molecular Simulation of Crystalline Porous Materials for Energy Applications

Molecular Simulation of Crystalline Porous Materials for Energy Applications

Simulations of water: challenges after fifty years

Simulations of water: challenges after fifty years

Volume-based equilibrium calculations: applications to process safety and equipment design

Volume-based equilibrium calculations: applications to process safety and equipment design

Pressure tensor at nanoscale: Theory, Applications and Challenges

Pressure tensor at nanoscale: Theory, Applications and Challenges

Some Insights on Computational Materials Science at Atomic Scale

Some Insights on Computational Materials Science at Atomic Scale

Phase equilibria in fluid phase systems – the kinetics of equilibrium

Phase equilibria in fluid phase systems – the kinetics of equilibrium

Using Scattering Techniques to Study Nanostructures

Using Scattering Techniques to Study Nanostructures

Molecular Engineering for Environment-Friendly Industrial Processes and Materials Design

Molecular Engineering for Environment-Friendly Industrial Processes and Materials Design

Modeling amorphous materials with integrated kinetic Monte Carlo and molecular dynamics simulations

Modeling amorphous materials with integrated kinetic Monte Carlo and molecular dynamics simulations

Lessons learned from Molecular Simulations to better model fluids behaviors and dynamics

Lessons learned from Molecular Simulations to better model fluids behaviors and dynamics

Ideality in Ionic Liquid-Ionic Liquid Mixtures

Ideality in Ionic Liquid-Ionic Liquid Mixtures

Molecular Modeling of the Thermophysical Properties of High Temperature Molten Salts

Molecular Modeling of the Thermophysical Properties of High Temperature Molten Salts

Interfacial Regulations in Shale/Tight Fluids and Carbon Sequestration from Molecular Perspectives

Interfacial Regulations in Shale/Tight Fluids and Carbon Sequestration from Molecular Perspectives

Molecular modeling insights for dilute systems in engineering applications

Molecular modeling insights for dilute systems in engineering applications

Reflections on the Interplay of Exp. Theory, MS, and Mod. of Chemical Process System Properties"

Reflections on the Interplay of Exp. Theory, MS, and Mod. of Chemical Process System Properties"

Modeling the Nucleation of Molecular Crystals

Modeling the Nucleation of Molecular Crystals

Reproducible Simulation Workflows and Machine Learning Directed Force Field Development

Reproducible Simulation Workflows and Machine Learning Directed Force Field Development

Coarse Graining of fluids with the SAFT force field

Coarse Graining of fluids with the SAFT force field

It's International Day of Women and Girls in Science!

It's International Day of Women and Girls in Science!

ATOMS Article 2021: Asphaltene

ATOMS Article 2021: Asphaltene

Phase Envelopes: From the simple to the unfrequent and more complex types

Phase Envelopes: From the simple to the unfrequent and more complex types

A Complete Integral Equation Theory for Accurate Thermodynamics of Chain Molecules.

A Complete Integral Equation Theory for Accurate Thermodynamics of Chain Molecules.

A Brief History of Ornstein-Zernike (OZ) equation

A Brief History of Ornstein-Zernike (OZ) equation

ATOMS ARTICLE 2021: Surfactants

ATOMS ARTICLE 2021: Surfactants

1D and 2D Systems Revisited: Thermody., Long-Ranged Correlations, and Apparent Pre-Critical Behavior

1D and 2D Systems Revisited: Thermody., Long-Ranged Correlations, and Apparent Pre-Critical Behavior

Ion Dissociation in Ionic Liquids and Ionic Liquid Solutions

Ion Dissociation in Ionic Liquids and Ionic Liquid Solutions

From isolated molecules to general compressible fluid mixtures: COSMO-SAC-Phi

From isolated molecules to general compressible fluid mixtures: COSMO-SAC-Phi

Phase Behavior and Transport Properties of Ionic Liquids with Compressed Refrigerant Gases

Phase Behavior and Transport Properties of Ionic Liquids with Compressed Refrigerant Gases

The Intricacies of Clathrate Hydrates: Hidden Structures and Simple Thermodynamics

The Intricacies of Clathrate Hydrates: Hidden Structures and Simple Thermodynamics

Coupling Hydrogen Production with CCS: Thermodynamic Perspectives

Coupling Hydrogen Production with CCS: Thermodynamic Perspectives

Efficient Hydrocarbon Energy Production and Stewardship of the Environment

Efficient Hydrocarbon Energy Production and Stewardship of the Environment

Getting the Best out of Ionic and Molecular Liquid Simulations

Getting the Best out of Ionic and Molecular Liquid Simulations

Predicting interfacial properties using density functional theory

Predicting interfacial properties using density functional theory

Activities, solubilities, and nucleation rates of aqueous electrolyte solutions

Activities, solubilities, and nucleation rates of aqueous electrolyte solutions

Using mixture distribution and max. likelihood to calculate thermodynamic properties from simulation

Using mixture distribution and max. likelihood to calculate thermodynamic properties from simulation

A Correspondence Between Flory-Rehner Theory and the Daoud-Cotton Model

A Correspondence Between Flory-Rehner Theory and the Daoud-Cotton Model

Cyclic Processes for CO2 Capture: Why and why not?

Cyclic Processes for CO2 Capture: Why and why not?

Mesoscale Modeling of Soft Matter with Dissipative Particle Dynamics

Mesoscale Modeling of Soft Matter with Dissipative Particle Dynamics

Host-Guest Binding Free-Energy Calculations. Behind the Scenes

Host-Guest Binding Free-Energy Calculations. Behind the Scenes

Thermodynamics of Biomolecule Downstream Processing: from Bench to Batch

Thermodynamics of Biomolecule Downstream Processing: from Bench to Batch

ATOMS seminar

ATOMS seminar

The Legacy of the Debye-Hückel Equation for Electrolyte Solutions

The Legacy of the Debye-Hückel Equation for Electrolyte Solutions

Gaussian Extrapolation and Perturbative Virial Coefficients

Gaussian Extrapolation and Perturbative Virial Coefficients

Multi-scale Analysis and Predictions of Fluid Transport in Porous Media

Multi-scale Analysis and Predictions of Fluid Transport in Porous Media

Modeling Confined Media and Anisotropic Systems: EoS and Molecular Simulations

Modeling Confined Media and Anisotropic Systems: EoS and Molecular Simulations

Enhancing Solubilities in Aqueous Solutions: DES and Hydrotropes

Enhancing Solubilities in Aqueous Solutions: DES and Hydrotropes

Application of Multiscale Modeling to the Design of Materials for CO2 Capture

Application of Multiscale Modeling to the Design of Materials for CO2 Capture

Grupo de Pesquisa ATOMS: do Átomo ao Produto - Apresentações em vídeo/ Atividade de pesquisa

Grupo de Pesquisa ATOMS: do Átomo ao Produto - Apresentações em vídeo/ Atividade de pesquisa

Thermodynamic of Pharmaceutical Formulations

Thermodynamic of Pharmaceutical Formulations

Developing Engineering Principles & Tools for Self-Assembly of Nanoparticle & Oligomeric Materials

Developing Engineering Principles & Tools for Self-Assembly of Nanoparticle & Oligomeric Materials

Addressing Sampling Challenges for Free Energy Calculation

Addressing Sampling Challenges for Free Energy Calculation

State Function-based Flash Specifications for Open Systems.

State Function-based Flash Specifications for Open Systems.

Molecular Simulations of Confined Fluids: from the Oil & Gas Industry to Renewable Energies

Molecular Simulations of Confined Fluids: from the Oil & Gas Industry to Renewable Energies

Inferences of Intermolecular Interaction Potentials by Prof. Richard Elliott

Inferences of Intermolecular Interaction Potentials by Prof. Richard Elliott

Thermodynamic Modeling of Phase Behavior in Nanoporous Shale by Prof. Walter Chapman

Thermodynamic Modeling of Phase Behavior in Nanoporous Shale by Prof. Walter Chapman

Applications of Statistical Thermodynamics by Prof. Walter Chapman

Applications of Statistical Thermodynamics by Prof. Walter Chapman

Computational Design of New Materials for Separations & Energy Storage by Prof. Edward Maginn

Computational Design of New Materials for Separations & Energy Storage by Prof. Edward Maginn

Empirical Activity Models by Richard Elliott

Empirical Activity Models by Richard Elliott

Development of an Artifact-free ”SAFT” EOS by Prof. Richard Elliott

Development of an Artifact-free ”SAFT” EOS by Prof. Richard Elliott

O ATOMS caiu na rede!

O ATOMS caiu na rede!