Programme

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9:00		Registration and Coffee
10:15		Opening Address
10:50		Surfactant Assembly and Disassembly far from Equilibrium Invited Colin Bain
11:30		Computer simulations of complex self-assembly – and obstinate agglomeration Doug Cleaver
11:50		Integral Equations and Density Functional Theory for the cluster fluid phase of fluids with competing interactions Martin Sweatman
12:10		Comprehensive Theoretical Approaches to the Self-Assembly Process at the Molecular Level Hirofumi Sato
12:30		Lunch – TIC foyer
13:50		2D Network of PDMS and PEO-PPO-PEO at the air-water interface Invited Ellen Backus
14:30		Structure and Single-Particle Dynamics at the Free Surface of Imidazolium-Based Ionic Liquids Pal Jedlovszky
14:50		Flow-enhanced self-assembly of amyloid-β peptides studied by nonequilibrium molecular dynamics simulations Hisashi Okumura
15:10		Molecular Structure and Lipid Ordering at Vesicle–Gold Nanoparticle Interfaces Revealed by SEIRS Spectroscopy Judith Mihály
15:30		Coffee Break – TIC foyer
16:00		A metastable phase of amorphous aggregates governs solution structure Klaas Wynne
16:20		Protein sequestration into biomolecular condensates and hydration water Giancarlo Franzese
16:40		Structure-Making Solvation of Ferulic Acid in Protic and Aprotic Solvents: Experiments, Molecular Simulations, and Perspectives on Viscosity Martina Požar
17:00		EMLG/JMLG Board Meeting \| Early-Career Networking Session
18:30		Civic Reception (drinks and nibbles) – Glasgow City Chambers

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8:45		Characterizing the electrolyte/graphene interface: an integrated approach with modelling and experiments Invited Paola Carbone
9:35		What can UV Resonance Raman tell us about molecular liquids? From solutions to self-assembly Invited Barbara Rossi
10:25		Coffee Break – TIC foyer
10:50		When Theory Meets Experiment: What Does it Take to Accurately Predict 1H NMR Dipolar Relaxation Rates in Neat Liquid Water from Theory? Dietmar Paschek
11:10		Generalised Langevin Data Analysis for Phonon Dynamics in Liquid Water Shinya Hosokawa
11:30		Structural transitions in liquid water at high temperatures and pressures: A molecular dynamics approach Ioannis Skarmoutsos
11:50		OrthoBoXY: A Simpler Way to Compute True Self-Diffusion Coefficients and Viscosities from MD Simulations Marcel Brandt
12:10		A Multifidelity Monte Carlo Approach for Simulating the Diffusion Coefficient of Water Tom Frömbgen
12:30		Lunch – TIC foyer
13:50		On the Aggregation of Amphiphiles in Water: Hydrotropy as the missing link between salts and surfactants Invited João Coutinho
14:30		How Much Water Is Too Much? Structural and Dynamical Transitions in Solvate Ionic Liquid Electrolytes Jule Kristin Philipp-Taube
14:50		Stability and affinity of Plasmodium falciparum proteins in ionic liquids Pamella da Silva
15:10		Relationship between ion pair formation in aqueous solutions and anomalous decrease in NMR signal intensity of solvent Hideshi Maki
15:30		Structural and Spectroscopic Evidence of Hydrogen Bonded Anionic Wires in Protic Ionic Liquids Maham Azhar
15:50		Hierarchical Self-Assembly and Sound Attenuation in the Audible-Frequency Region in Phenol–AOT Organogels Katsura Nishiyama
16:10		Coffee Break and Poster Session – TIC foyer

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8:45		Machine learning-based first-principles simulations of nanoconfined water Invited Venkat Kapil
9:25		LCST-type Phase Separation of Phosphonium-based Ionic Liquid-Water Mixed Solutions Toshiyuki Takamuku
9:45		Local Structure of Mixtures of Ionic Liquids with Molecular Solvents: Spectroscopy and Molecular Modeling Analysis Abdenacer Idrissi
10:05		Mixing, De-mixing and Molecular Aggregation in Aqueous Solutions: Molecular Dynamics Simulation and Graph Theoretical Analysis Jun-Ho Choi
10:25		Revisiting the State of Water in [BMIM][BF4] Aqueous Solutions Marco Paolantoni
10:45		Coffee Break – TIC foyer
11:10		Resolving Oligomeric Anions in Carboxylic Acid–Carboxylate Systems: the case of Choline–Geranate Elixabete Rezabal
11:30		Intermolecular Vibrational Band of Deep Eutectic Solvents Composed of Lithium Salt and Amide: Composition Dependence Hideaki Shirota
11:50		Harnessing machine learning for the design and structural classification of periodic mesoporous silica Andrew Mawbey
12:10		A Graph-based approach for the structural characterization of macromolecules and their interactions with the environment Katrin Jonas
12:30		Nanoplastics from theoretical chemistry Oldamur Hollóczki
12:50		Lunch – TIC foyer
14:00		Conference Excursion – New Lanark World Heritage Site
18:00		Gala Dinner: House for an Art Lover

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8:45		Machine-learning-tuned force fields for refrigerants: transferability across thermophysical properties, state points, and liquid interfaces Invited Ed Maginn
9:25		AI-Enabled Discovery of Deep Eutectic Solvents and Their Chemical Space Dinis Abranches
9:45		AI-Driven Discovery of Novel Low-Melting-Point Ionic Liquids Gaopeng Ren
10:05		Predicting Partition Coefficients of Biomolecules in Aqueous Biphasic Systems Margarida Pinhão
10:25		The role of interfacial water in stabilizing biological membranes Fausto Martelli
10:45		Coffee Break – TIC foyer
11:10		Cation/anion and monovalent/divalent selectivity in negatively charged nanopores: reduced models versus experiments and molecular dynamics simulations Mónika Valiskó
11:30		Toward large-scale coarse-grained dynamics simulations of gas diffusion aided by machine-learning in realistic systems Tetsuro Nagai
11:50		Oxygen Diffusion in Water- and Ionomer-filled Carbon Mesopores Nobuaki Kikkawa
12:10		Water self-dissociation in slit pores displays non-monotonic behavior as a function of water filling Sergi Ruiz-Barragan
12:30		Confined Binary Active Brownian Particles: Preferential Wall Accumulation and Correspondence with Equilibrium Fluid Mixtures Karel Šindelka
12:50		Lunch – TIC foyer
14:10		Cosolvent Effects on Peptide Aggregation Studied with All-Atom MD and a Solvation Theory Invited Nobuyuki Matubayasi
14:50		Software development and application for material design based on the statistical mechanics theory of liquids Norio Yoshida
15:10		Electrical properties of the inner space of infectious bacteriophage MS2 Volodymyr Farafonov
15:30		Coarse-grained model to study the effects of electric fields on protein interactions Agaya Johnson
15:50		Coffee Break – TIC foyer
16:10		Tuning the water models to elucidate the effect of ATP to disordered proteins in high ATP concentration Toshifumi Mori
16:30		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
16:50		Deep Eutectic Solvents for Biocatalysis: Advanced Materials and Enzymatic Modulation Francisca Benítez
17:10		EMLG/JMLG General Assembly and Closing

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EMLG/JMLG School

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Session 2

Session 3

Session 4

Session 5

Session 6

Session 7

Session 8

Session 9

Session 10

Session 11