Sessions

Social / Other

• Early-Career Networking Session

• EMLG/JMLG Board Meeting | Early-Career Networking Session

• Coffee Break – TIC foyer

• Gala Dinner: House for an Art Lover

• Conference Excursion – New Lanark World Heritage Site

• EMLG/JMLG General Assembly and Closing

• Lunch – TIC foyer

• Opening Address

• Coffee Break and Poster Session – TIC foyer

• Civic Reception (drinks and nibbles) – Glasgow City Chambers

• Registration and Coffee

EMLG/JMLG School

• Characterizing the electrolyte/graphene interface: an integrated approach with modelling and experiments Invited

  Paola Carbone

• What can UV Resonance Raman tell us about molecular liquids? From solutions to self-assembly Invited

  Barbara Rossi

Session 1

• Surfactant Assembly and Disassembly far from Equilibrium Invited

  Colin Bain

• Computer simulations of complex self-assembly – and obstinate agglomeration

  Doug Cleaver

• Comprehensive Theoretical Approaches to the Self-Assembly Process at the Molecular Level

  Hirofumi Sato

• Integral Equations and Density Functional Theory for the cluster fluid phase of fluids with competing interactions

  Martin Sweatman

Session 2

• 2D Network of PDMS and PEO-PPO-PEO at the air-water interface Invited

  Ellen Backus

• Structure and Single-Particle Dynamics at the Free Surface of Imidazolium-Based Ionic Liquids

  Pal Jedlovszky

• Molecular Structure and Lipid Ordering at Vesicle–Gold Nanoparticle Interfaces Revealed by SEIRS Spectroscopy

  Judith Mihály

• Flow-enhanced self-assembly of amyloid-β peptides studied by nonequilibrium molecular dynamics simulations

  Hisashi Okumura

Session 3

• Protein sequestration into biomolecular condensates and hydration water

  Giancarlo Franzese

• Structure-Making Solvation of Ferulic Acid in Protic and Aprotic Solvents: Experiments, Molecular Simulations, and Perspectives on Viscosity

  Martina Požar

• A metastable phase of amorphous aggregates governs solution structure

  Klaas Wynne

Session 4

• OrthoBoXY: A Simpler Way to Compute True Self-Diffusion Coefficients and Viscosities from MD Simulations

  Marcel Brandt

• A Multifidelity Monte Carlo Approach for Simulating the Diffusion Coefficient of Water

  Tom Frömbgen

• Generalised Langevin Data Analysis for Phonon Dynamics in Liquid Water

  Shinya Hosokawa

• When Theory Meets Experiment: What Does it Take to Accurately Predict 1H NMR Dipolar Relaxation Rates in Neat Liquid Water from Theory?

  Dietmar Paschek

• Structural transitions in liquid water at high temperatures and pressures: A molecular dynamics approach

  Ioannis Skarmoutsos

Session 5

• Structural and Spectroscopic Evidence of Hydrogen Bonded Anionic Wires in Protic Ionic Liquids

  Maham Azhar

• On the Aggregation of Amphiphiles in Water: Hydrotropy as the missing link between salts and surfactants Invited

  João Coutinho

• Stability and affinity of Plasmodium falciparum proteins in ionic liquids

  Pamella da Silva

• Relationship between ion pair formation in aqueous solutions and anomalous decrease in NMR signal intensity of solvent

  Hideshi Maki

• Hierarchical Self-Assembly and Sound Attenuation in the Audible-Frequency Region in Phenol–AOT Organogels

  Katsura Nishiyama

• How Much Water Is Too Much? Structural and Dynamical Transitions in Solvate Ionic Liquid Electrolytes

  Jule Kristin Philipp-Taube

Session 6

• Mixing, De-mixing and Molecular Aggregation in Aqueous Solutions: Molecular Dynamics Simulation and Graph Theoretical Analysis

  Jun-Ho Choi

• Local Structure of Mixtures of Ionic Liquids with Molecular Solvents: Spectroscopy and Molecular Modeling Analysis

  Abdenacer Idrissi

• Machine learning-based first-principles simulations of nanoconfined water Invited

  Venkat Kapil

• Revisiting the State of Water in [BMIM][BF4] Aqueous Solutions

  Marco Paolantoni

• LCST-type Phase Separation of Phosphonium-based Ionic Liquid-Water Mixed Solutions

  Toshiyuki Takamuku

Session 7

• Nanoplastics from theoretical chemistry

  Oldamur Hollóczki

• A Graph-based approach for the structural characterization of macromolecules and their interactions with the environment

  Katrin Jonas

• Harnessing machine learning for the design and structural classification of periodic mesoporous silica

  Andrew Mawbey

• Resolving Oligomeric Anions in Carboxylic Acid–Carboxylate Systems: the case of Choline–Geranate

  Elixabete Rezabal

• Intermolecular Vibrational Band of Deep Eutectic Solvents Composed of Lithium Salt and Amide: Composition Dependence

  Hideaki Shirota

Session 8

• AI-Enabled Discovery of Deep Eutectic Solvents and Their Chemical Space

  Dinis Abranches

• Machine-learning-tuned force fields for refrigerants: transferability across thermophysical properties, state points, and liquid interfaces Invited

  Ed Maginn

• The role of interfacial water in stabilizing biological membranes

  Fausto Martelli

• Predicting Partition Coefficients of Biomolecules in Aqueous Biphasic Systems

  Margarida Pinhão

• AI-Driven Discovery of Novel Low-Melting-Point Ionic Liquids

  Gaopeng Ren

Session 9

• Oxygen Diffusion in Water- and Ionomer-filled Carbon Mesopores

  Nobuaki Kikkawa

• Toward large-scale coarse-grained dynamics simulations of gas diffusion aided by machine-learning in realistic systems

  Tetsuro Nagai

• Water self-dissociation in slit pores displays non-monotonic behavior as a function of water filling

  Sergi Ruiz-Barragan

• Confined Binary Active Brownian Particles: Preferential Wall Accumulation and Correspondence with Equilibrium Fluid Mixtures

  Karel Šindelka

• Cation/anion and monovalent/divalent selectivity in negatively charged nanopores: reduced models versus experiments and molecular dynamics simulations

  Mónika Valiskó

Session 10

• Electrical properties of the inner space of infectious bacteriophage MS2

  Volodymyr Farafonov

• Coarse-grained model to study the effects of electric fields on protein interactions

  Agaya Johnson

• Cosolvent Effects on Peptide Aggregation Studied with All-Atom MD and a Solvation Theory Invited

  Nobuyuki Matubayasi

• Software development and application for material design based on the statistical mechanics theory of liquids

  Norio Yoshida

Session 11

• Deep Eutectic Solvents for Biocatalysis: Advanced Materials and Enzymatic Modulation

  Francisca Benítez

• Application of the modern theory of associated fluids for the description of self-assembly phenomena of surfactant molecules. Solubilization of biomolecules in reverse micelles

  Myroslav Holovko

• Tuning the water models to elucidate the effect of ATP to disordered proteins in high ATP concentration

  Toshifumi Mori