Project A4 (Completed): Understanding Water Relaxation Dynamics at Interfaces
The aim of the project is to develop multiscale approaches to understand the mechanisms of vibrational energy relaxation in water at interfaces and in confined environment. In the first funding period, we have developed an efficient method to describe molecular vibrational relaxation based on single molecule excitations and the use of new descriptors. In the second funding period, we plan to include nuclear quantum effects (NQEs), which may be important in water. We aim to develop a multi resolution scheme where the electronic structure is included with an effective force field, which accurately reproduces high-level ab initio calculations, while the NQEs are explicitly addressed with the path integral formalism.
This project has ended in June 2022.
Publications
Differential Capacitance of Ionic Liquid Confined between Metallic Interfaces
Samuel Ntim, Marialore Sulpizi
The Journal of Physical Chemistry B 128, 1936-1942 (2024)
Link: https://doi.org/10.1021/acs.jpcb.3c08042
Modeling of minimal systems based on ATP-Zn coordination for chemically fueled self-assembly
Emma Rossi, Alberta Ferrarini, Marialore Sulpizi
Physical Chemistry Chemical Physics 25, 6102-6111 (2023)
Link: https://doi.org/10.1039/d2cp05516c
Molecular dynamics simulations of electrified interfaces including the metal polarisation
Samuel Ntim, Marialore Sulpizi
Physical Chemistry Chemical Physics 25, 22619-22625 (2023)
Link: https://doi.org/10.1039/d3cp01472j
Lower degree of dissociation of pyruvic acid at water surfaces than in bulk
Dominika Lesnicki, Veronika Wank, Jenee D. Cyran, Ellen H.G. Backus, Marialore Sulpizi
Physical Chemistry Chemical Physics 24, 13510-13513 (2022)
Link: https://doi.org/10.1039/d2cp01293f
On the origin of controlled anisotropic growth of monodisperse gold nanobipyramids
S.K. Meena, F. Lerouge, P. Baldeck, Ch. Andraud, M. Garavelli, S. Parola, M. Sulpizi, I. Rivalta
Nanoscale 13, 15292-15300 (2021)
Link: https://doi.org/10.1039/d1nr01768c
The nanoscale structure of the Pt-water double layer under bias revealed
Remi Khatib, Ashwinee Kumar, Stefano Sanvito, Marialore Sulpizi, Clotilde S. Cucinotta
Electrochimica Acta 391, 138875 (2021)
Link: https://doi.org/10.1016/j.electacta.2021.138875
Effects of shear flow on the structure and dynamics of ionic liquids in a metallic nanoconfinement
Samuel Ntim, Marialore Sulpizi
Physical Chemistry Chemical Physics 23, 24357-24364 (2021)
Link: https://doi.org/10.1039/d1cp01055g
Role of pH in the synthesis and growth of gold nanoparticles using L-Asparagine: A combined experimental and simulation study
Ricardo Baez, Luis A. Baptista, Samuel Ntim, Paulraj Manidurai, Shirly Espinoza, Charusheela Ramanan, Robinson Cortes-Huerto, Marialore Sulpizi
Journal of Physics: Condensed Matter, (2021)
Link: https://doi.org/10.1088/1361-648X/abf6e3
Role of image charges in ionic liquid confined between metallic interfaces
Samuel Ntim, Marialore Sulpizi
Physical Chemistry Chemical Physics 22 (19), 10786-10791 (2020)
Link: https://doi.org/10.1039/d0cp00409j
Structure and Dynamics of Solid/Liquid Interfaces
Marie‐Pierre Gaigeot Marialore Sulpizi
Surface and Interface Science: Volume 7: Liquid and Biological Interfaces Volume 7 (Chapter 50), 143-193 (2020)
Link: https://doi.org/10.1002/9783527680597.ch50
Surface Charges at the CaF 2 /Water Interface Allow Very Fast Intermolecular Vibrational‐Energy Transfer
Dominika Lesnicki, Zhen Zhang, Mischa Bonn, Marialore Sulpizi, Ellen H. G. Backus
Angewandte Chemie International Edition 59 (31), 13116-13121 (2020)
Link: https://doi.org/10.1002/anie.202004686
Oberflächenladungen an der CaF 2 ‐Wasser‐Grenzfläche erlauben eine sehr schnelle intermolekulare Übertragung von Schwingungsenergie
Dominika Lesnicki, Zhen Zhang, Mischa Bonn, Marialore Sulpizi, Ellen H. G. Backus
Angewandte Chemie 132 (31), 13217-13222 (2020)
Link: https://doi.org/10.1002/ange.202004686
Heterogeneous Interactions between Gas-Phase Pyruvic Acid and Hydroxylated Silica Surfaces: A Combined Experimental and Theoretical Study
Yuan Fang, Dominika Lesnicki, Kristin J. Wall, Marie-Pierre Gaigeot, Marialore Sulpizi, Veronica Vaida, Vicki H. Grassian
The Journal of Physical Chemistry A123 (5), 983-991 (2019)
Link: https://doi.org/10.1021/acs.jpca.8b10224
Understanding the Acidic Properties of the Amorphous Hydroxylated Silica Surface
Maciej Gierada, Frank De Proft, Marialore Sulpizi, Frederik Tielens
The Journal of Physical Chemistry C123 (28), 17343-17352 (2019)
Link: https://doi.org/10.1021/acs.jpcc.9b04137
Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard–Jones potential
Isidro Lorenzo Geada, Hadi Ramezani-Dakhel, Tariq Jamil, Marialore Sulpizi, Hendrik Heinz
Nature Communications 9 (1), (2018)
Link: https://doi.org/10.1038/s41467-018-03137-8
Increased Acid Dissociation at the Quartz/Water Interface
Shivam Parashar, Dominika Lesnicki, Marialore Sulpizi
Journal of Physical Chemistry Letters 9 (9),2186-2189 (2018)
Link: https://doi.org/10.1021/acs.jpclett.8b00686
Dynamical heterogeneities of rotational motion in room temperature ionic liquids evidenced by molecular dynamics simulations
Kota Usui, Johannes Hunger, Mischa Bonn, Marialore Sulpizi
The Journal of Chemical Physics 148 (19), 193811 (2018)
Link: https://doi.org/10.1063/1.5005143
A Microscopic Interpretation of Pump–Probe Vibrational Spectroscopy Using Ab Initio Molecular Dynamics
Dominika Lesnicki, Marialore Sulpizi
The Journal of Physical Chemistry B122 (25), 6604-6609 (2018)
Link: https://doi.org/10.1021/acs.jpcb.8b04159
Atypical titration curves for GaAl12 Keggin-ions explained by a joint experimental and simulation approach
Marialore Sulpizi, Johannes Lützenkirchen
The Journal of Chemical Physics 148 (22), 222836 (2018)
Link: https://doi.org/10.1063/1.5024201
A set-up for simultaneous measurement of second harmonic generation and streaming potential and some test applications
Johannes Lützenkirchen, Tim Scharnweber, Tuan Ho, Alberto Striolo, Marialore Sulpizi, Ahmed Abdelmonem
Journal of Colloid and Interface Science 529, 294-305 (2018)
Link: https://doi.org/10.1016/j.jcis.2018.06.017
Unravelling the GLY-PRO-GLU tripeptide induced reconstruction of the Au(110) surface at the molecular scale
Isidro Lorenzo Geada, Ivan Petit, Marialore Sulpizi, Frederik Tielens
Surface Science 677,271-277 (2018)
Link: https://doi.org/10.1016/j.susc.2018.07.006
Nanophase Segregation of Self-Assembled Monolayers on Gold Nanoparticles
Santosh Kumar Meena, Claire Goldmann, Douga Nassoko, Mahamadou Seydou, Thomas Marchandier, Simona Moldovan, Ovidiu Ersen, François Ribot, Corinne Chanéac, Clément Sanchez, David Portehault, Frederik Tielens, Marialore Sulpizi
ACS Nano11 (7), 7371-7381 (2017)
Link: https://doi.org/10.1021/acsnano.7b03616
π+–π+ stacking of imidazolium cations enhances molecular layering of room temperature ionic liquids at their interfaces
Fujie Tang, Tatsuhiko Ohto, Taisuke Hasegawa, Mischa Bonn, and Yuki Nagata
Physical Chemistry Chemical Physics 19, 2850 (2017)
Link: https://doi.org/10.1039/c6cp07034e
A new force field including charge directionality for TMAO in aqueous solution
Kota Usui, Yuki Nagata, Johannes Hunger, Mischa Bonn and Marialore Sulpizi
The Journal of Chemical Physics 145, 064103 (2016)
Link: https://doi.org/10.1063/1.4960207
Molecular Dynamics Simulations of SFG Librational Modes Spectra of Water at the Water–Air Interface
Rémi Khatib, Taisuke Hasegawa, Marialore Sulpizi, Ellen H. G. Backus, Mischa Bonn, and Yuki Nagata
The Journal of Physical Chemistry C120 (33), 18665–18673 (2016)
Link: https://doi.org/10.1021/acs.jpcc.6b06371
Molecular Mechanism of Water Evaporation
Yuki Nagata, Kota Usui, Mischa Bonn
Physical Review Letters. 115 (23), 236102 (2015)
Link: https://doi.org/10.1103/PhysRevLett.115.236102
The surface roughness, but not the water molecular orientation varies with temperature at the water–air interface
Yuki Nagata, Taisuke Hasegawa, Ellen H. G. Backus, Kota Usui, Seiji Yoshimune, Tatsuhiko Ohto, Mischa Bonn
Physical Chemistry Chemical Physics 17 (36), 23559-23564 (2015)
Link: https://doi.org/10.1039/c5cp04022a
Ultrafast Vibrational Dynamics of Water Disentangled by Reverse Nonequilibrium Ab Initio Molecular Dynamics Simulations
Yuki Nagata, Seiji Yoshimune, Cho-Shuen Hsieh, Johannes Hunger, Mischa Bonn
Physical Review X5 (2), 021002 (2015)
Link: https://doi.org/10.1103/PhysRevX.5.021002
Toward ab initio molecular dynamics modeling for sum-frequency generation spectra; an efficient algorithm based on surface-specific velocity-velocity correlation function
Tatsuhiko Ohto, Kota Usui, Taisuke Hasegawa, Mischa Bonn, Yuki Nagata
The Journal of Chemical Physics 143 (12),124702 (2015)
Link: https://doi.org/10.1063/1.4931106
Ab Initio Liquid Water Dynamics in Aqueous 10.1063/5.0264104TMAO Solution
Kota Usui, Johannes Hunger, Marialore Sulpizi, Tatsuhiko Ohto, Mischa Bonn, and Yuki Nagata
The Journal of Physical Chemistry B 119 (33), 10597–10606 (2015)
Link: https://doi.org/10.1021/acs.jpcb.5b02579
Lipid Carbonyl Groups Terminate the Hydrogen Bond Network of Membrane-Bound Water
Tatsuhiko Ohto, Ellen H. G. Backus, Cho-Shuen Hsieh, Marialore Sulpizi, Mischa Bonn, and Yuki Nagata
Journal of Physical Chemistry Letters. 6 (22), 4499–4503 (2015)
Link: https://doi.org/10.1021/acs.jpclett.5b02141