We report computational simulation results addressing the ionization response of liquid water upon valence ionization. The simulations cover ionizations in the whole valence-orbital range of liquid water, i.e., vacancies in 1b1, 3a1, 1b2, and 2a1 orbitals. It is found that ionization in any of these valence orbitals leads to rapid proton-transfer dynamics. The timescale on which the proton transfer occurs depends on which type of orbital is ionized. For ionization in the 2a1 orbitals, the proton transfer takes place in about 22 fs, competing with the intermolecular Coulombic decay mechanism that takes place on a similar timescale. This result is discussed in the context of earlier experimental results (Richter et al., Nat. Commun. 9, 4988) regarding the intermolecular Coulombic decay in water. For ionization in the outer-valence orbitals (1b1, 3a1, 1b2), we see rapid internal conversion via non-adiabatic transitions to the electronic ground state. The proton transfer occurs 46, 70, and 91 fs after the initial ionization from a 1b1, 3a1, and 1b2 orbital, respectively. The initial valence ionization induces strong vibrational excitations in the surrounding water molecules, leading to a considerable increase in the local effective temperature. The created heat diffuses into the liquid environment on a timescale of several hundred femtoseconds. We compare the results using two different embedding schemes, subtractive and electrostatic embedding, and find overall very similar dynamics.

01 Apr 2025·Water Waves

Effect of Real-World Perturbations on Wave Breaking due to a Sharp-Crested Superharmonic Instability

Article

Author: Bridges, T J ; Turner, M R ; Mansar, A ; Dias, F

AbstractThe mechanism for the emergence of breaking water waves in deep water, based on the superharmonic instability of periodic Stokes waves, is tested for the effect of real-world perturbations (dissipation, approximation error, changes in depth, non-zero air density, fluctuations in wave and frame speed). An implicit perturbation is added to a large-amplitude unstable Stokes wave, which is then taken as initial data in a direct numerical solution of the Navier–Stokes equations, using the Basilisk numerical software package. An SVD-based filtering algorithm is used to extract the shape of the unstable wave that grows on the background Stokes wave. We find a dipole shape in the filtered wave that correlates with the superharmonic unstable mode. Our findings show that the inclusion of real-world effects has little qualitative effect, when they are kept small, on the emergence of breaking. We conclude that the mechanism of crest instability of Stokes waves leading to wave breaking is a robust mechanism that is likely to occur in nature.

05 Feb 2025·Crystal Growth & Design

High L1₀-Ordering and Flat Surface Introducing a Two-Step Heating Process with Frank–Van der Merwe Initial Growth Mode at Low Temperature

Author: Naganuma, Hiroshi ; Vergara, Samuel

FePd films were epitaxially grown on SrTiO₃ (001) substrates by rf magnetron sputtering.The preferred crystal orientation of FePd was (111)_fcc when the substrate temperature (T_s) was room temperature during film deposition.Above T_s = 150 °C, the main preferred orientation of FePd changed from (111) to (001).Above T_s = 400 °C, the degree of L1₀ ordering (S_L10) of FePd increased monotonically and reached 0.88 at T_s = 600 °C.Below T_s = 350 °C, a flat surface was formed, which might be considered Frank-Van der Merwe′s (FM) mode growth.Above T_s = 400 °C, the surface roughness (R_a) increased and reached R_a of 3.9 nm at T_s = 600 °C.We call this as a ′one-step heating process′.The high S_L10 and flat surface were not simultaneously obtained by the one-step heating process.We introduced the ′two-step heating method′ to obtain high S_L10 and flat surface simultaneously: the films were grown at low T_s, followed by postannealing at T_a = 600 °C.This two-step heating method realized a high S_L10 of 0.98 (considering the Pd excess composition) and a flat surface (R_a = 0.3 nm) by T_s = 150 °C followed by T_a = 600 °C.By the two-step heating, the S_L10 increased from 0.88 to 0.98, and the flatness improved from 3.9 to 0.3 nm.The flat surface is thought to be due to FM growth mode because FePd film was deposited at low T_s such as 150 °C, and once a flat surface was formed at low T_s, the flat surface was maintained even after T_a = 600 °C.For the reason for the high degree of L1₀ ordering at a flat surface, we consider that the flat surface reducing the atoms on the slope caused by coarse grains result in promoting L1₀ ordering.K_u was 1.04 MJ/m³ at 300 K (1.20 MJ/m³ at 10 K), and the high perpendicular magnetic anisotropy (PMA) resulted in a small temperature dependence of K_u and M_s.It is expected that the PMA can be increased to a theor. value (2 MJ/m³) by removing the twin-like dislocations observed in the cross-sectional transmission electron microscope images.

100 Deals associated with École normale supérieure Paris-Saclay

100 Translational Medicine associated with École normale supérieure Paris-Saclay

Corporation Tree

Boost your research with our corporation tree data.

view full example data

Pipeline

Pipeline Snapshot as of 30 Jun 2025

No data posted

Deal

Boost your decision using our deal data.

view full example data

Translational Medicine

Boost your research with our translational medicine data.

view full example data

Profit

Explore the financial positions of over 360K organizations with Synapse.

view full example data

Grant & Funding(NIH)

Access more than 2 million grant and funding information to elevate your research journey.

view full example data

Investment

Gain insights on the latest company investments from start-ups to established corporations.

view full example data

Financing

Unearth financing trends to validate and advance investment opportunities.

view full example data

AI Agents Built for Biopharma Breakthroughs

Accelerate discovery. Empower decisions. Transform outcomes.

Get started for free today!

Accelerate Strategic R&D decision making with Synapse, PatSnap’s AI-powered Connected Innovation Intelligence Platform Built for Life Sciences Professionals.

Start your data trial now!

Synapse data is also accessible to external entities via APIs or data packages. Empower better decisions with the latest in pharmaceutical intelligence.

Bio

Bio Sequences Search & Analysis

Chemical

Chemical Structures Search & Analysis

École normale supérieure Paris-Saclay

Overview

Related

Corporation Tree

Pipeline

Pipeline Snapshot as of 30 Jun 2025

Deal

Translational Medicine

Profit

Grant & Funding(NIH)

Investment

Financing