Publications de Philip Robin Loche

Water cavitation results from the kinetic competition of bulk, surface, and surface-defect nucleation events

Water at negative pressures can remain in a metastable state for a surprisingly long time before it reaches equilibrium by cavitation, i.e., by the formation of vapor bubbles. The wide spread of experimentally measured cavitation pressures depending on wat ...

2025

Dielectric Properties of Aqueous Electrolytes at the Nanoscale

Maximilian Becker, Philip Robin Loche

Despite the ubiquity of aqueous electrolytes, the effect of salt on water organization remains controversial. We introduce a nonlocal and nonlinear field theory for the nanoscale polarization of ions and water and derive the electrolyte dielectric response ...

2025

Fast and flexible long-range models for atomistic machine learning

Michele Ceriotti, Kevin Kazuki Huguenin-Dumittan, Philip Robin Loche

Most atomistic machine learning (ML) models rely on a locality ansatz and decompose the energy into a sum of short-ranged, atom-centered contributions. This leads to clear limitations when trying to describe problems that are dominated by long-range physic ...

2025

Prediction rigidities for data-driven chemistry

Michele Ceriotti, Federico Grasselli, Sanggyu Chong, Philip Robin Loche, Filippo Bigi

The widespread application of machine learning (ML) to the chemical sciences is making it very important to understand how the ML models learn to correlate chemical structures with their properties, and what can be done to improve the training efficiency w ...

2024

Force field for halide and alkali ions in water based on single-ion and ion-pair thermodynamic properties for a wide range of concentrations

Philip Robin Loche

A classical non-polarizable force field for the common halide (F-, Cl-, Br-, and I-) and alkali (Li+, Na+, K+, and Cs+) ions in SPC/E water is presented. This is an extension of the force field developed by Loche et al. for Na+, K+, Cl-, and Br- (JPCB 125, ...

AIP Publishing2024

Multiscale Modeling of Aqueous Electric Double Layers

Philip Robin Loche

From the stability of colloidal suspensions to the charging of electrodes, electric double layers play a pivotal role in aqueous systems. The interactions between interfaces, water molecules, ions and other solutes making up the electrical double layer spa ...

Amer Chemical Soc2023

Physics-Inspired Equivariant Descriptors of Nonbonded Interactions

Michele Ceriotti, Kevin Kazuki Huguenin-Dumittan, Philip Robin Loche

One essential ingredient in many machine learning (ML) based methods for atomistic modeling of materials and molecules is the use of locality. While allowing better system-size scaling, this systematically neglects long-range (LR) effects such as electrost ...

Amer Chemical Soc2023

Revealing the Formation Dynamics of Janus Polymer Particles: Insights from Experiments and Molecular Dynamics

Philip Robin Loche

Seeded emulsion polymerization is one of the best-known methods for preparing polymer particles with a controlled size, composition, and shape. It first requires the preparation of seed particles, which are then swollen with additional monomer (the same as ...

Amer Chemical Soc2023

Effects of surface rigidity and metallicity on dielectric properties and ion interactions at aqueous hydrophobic interfaces

Philip Robin Loche

Using classical molecular dynamics simulations, we investigate the dielectric properties at interfaces of water with graphene, graphite, hexane, and water vapor. For graphite, we compare metallic and nonmetallic versions. At the vapor-liquid water and hexa ...

AIP Publishing2022

Molecular dynamics simulations of the evaporation of hydrated ions from aqueous solution

Philip Robin Loche

Although important for atmospheric processes and gas-phase catalysis, very little is known about the hydration state of ions in the vapor phase. Here we study the evaporation energetics and kinetics of a chloride ion from liquid water by molecular dynamics ...

NATURE PORTFOLIO2022

Electrokinetic, electrochemical, and electrostatic surface potentials of the pristine water liquid-vapor interface

Philip Robin Loche

Although conceptually simple, the air-water interface displays rich behavior and is subject to intense experimental and theoretical investigations. Different definitions of the electrostatic surface potential as well as different calculation methods, each ...

AIP Publishing2022