Search results for "waves"

Adversarial reverse mapping of equilibrated condensed-phase molecular structures

2020

A tight and consistent link between resolutions is crucial to further expand the impact of multiscale modeling for complex materials. We herein tackle the generation of condensed molecular structures as a refinement -- backmapping -- of a coarse-grained structure. Traditional schemes start from a rough coarse-to-fine mapping and perform further energy minimization and molecular dynamics simulations to equilibrate the system. In this study we introduce DeepBackmap: A deep neural network based approach to directly predict equilibrated molecular structures for condensed-phase systems. We use generative adversarial networks to learn the Boltzmann distribution from training data and realize reve…

Adversarial reverse mapping of condensed-phase molecular structures: Chemical transferability

2021

Switching between different levels of resolution is essential for multiscale modeling, but restoring details at higher resolution remains challenging. In our previous study we have introduced deepBackmap: a deep neural-network-based approach to reverse-map equilibrated molecular structures for condensed-phase systems. Our method combines data-driven and physics-based aspects, leading to high-quality reconstructed structures. In this work, we expand the scope of our model and examine its chemical transferability. To this end, we train deepBackmap solely on homogeneous molecular liquids of small molecules, and apply it to a more challenging polymer melt. We augment the generator's objective w…

Femtosecond polarization spectroscopy in molecular gas mixtures: Macroscopic interference and concentration measurements

2000

0021-9606; Raman-induced polarization spectroscopy (RIPS) experiments combined with homodyne detection have been conducted with a femtosecond laser at room temperature and low pressure (p < 2 atm) in CO2-N2 mixtures as well as in air (O2-N2 mixtures). Each molecule of the mixture produces its own time-dependent signal, measured as a series of recurring transients. Macroscopic interference is observed when transients of both molecules overlap in the time domain. This interference leads to a large modification of the signal, which is well reproduced by calculations. The total signal recorded in CO2-N2 or O2-N2 mixtures of known concentration is analyzed in order to measure the polarizability …

Determination of concentrations in ternary and quaternary molecular gas mixtures using femtosecond Raman spectroscopy

2002

Measurements of concentrations in gas mixtures of three and four molecular components are presented. They rely on a femtosecond time-resolved pump–probe technique based on Raman-induced polarization spectroscopy. The rotational time response of the molecular gas mixture is measured as a function of the pump–probe time delay. No selective frequency tunability is needed as the molecular rotational spectra are excited within the laser bandwidth. The results obtained from experiments performed at room temperature in N2O–CO2–N2 and N2O–CO2–O2–N2 mixtures are presented and the accuracy of the method is discussed. Copyright © 2002 John Wiley & Sons, Ltd.

Interacting induced dipoles polarization model for molecular polarizabilities. Reference molecules, amino acids and model peptides

1999

Abstract We outline a method for the calculation of molecular dipole ( μ ) and quadrupole ( Θ = ) moments and dipole–dipole polarizabilities ( α = ) which we have successfully applied to a series of reference molecules, amino acids and model peptides. The results for μ are in line with CPHF reference calculations. In particular, the calculated positive value of CO is in agreement with both experimental and CI calculations. The computation of ( α = ) has been performed by the interacting induced dipoles polarization model that calculates tensor effective anisotropic point polarizabilities (method of Applequist et al.). The POLAR program cannot be used as a black box. Some tests should be per…

Theoretical study of the electronic spectrum of magnesium-porphyrin

1999

Multiconfigurational self-consistent field (SCF) and second order perturbation methods have been used to study the electronic spectrum of magnesium-porphyrin (MgP). An extended ANO-type basis set including polarization functions on all heavy atoms has been used. Four allowed singlet states of E1u symmetry have been computed and in addition a number of forbidden transitions and a few triplet states. The results lead to a consistent interpretation of the electronic spectrum, where the Q band contains one transition, the B band two, and the N band one. The computed transition energies are consistently between 0.1 and 0.5 too low compared to the measured band maxima. The source of the discrepan…

Chemical waves and pattern formation in the 1,2-dipalmitoyl-sn-glycero-3-phosphocholine/water lamellar system

2004

Über polygermane

1980

Abstract A complete series of 5-membered heterocycles (Ph 2 Ge) 4 X with X = O, S, Se and Te has been prepared and investigated by mass spectra, 13 C NMR spectra and vibrational spectra. The 13 C signals of the phenyl groups in the compounds (Ph 2 Ge) 4 X were compared with the related values in the homocycle (Ph 2 Ge) 5 . Frequency values for the symmetrical and asymmetrical stretching vibrations of the units GeGeGe and GeXGe are given. The crystal structure of the compound (Ph 2 Ge) 4 S has been determined and refined to a R of 0.051. The 5-membered ring Ge 4 S exhibits envelope conformation.

Forced Rayleigh scattering from non-harmonic gratings applied to complex diffusion processes in glass-forming liquids

1999

Abstract Tracer diffusion of 9,10-phenanthrenequinone (PQ) and its photoproduct in super-cooled phenolphthalein-dimethyl-ether (PDE) was studied by forced Rayleigh scattering. In order to investigate the spatial frequency dependence of the grating dynamics, several spatial harmonics of the grating with non-sinusoidal phase profile produced by non-linear recording were monitored. An optical scheme with a diverging reading beam is proposed for simultaneous reconstruction of the harmonic components.

Microwave emission related to cyclotron instabilities in a minimum-Belectron cyclotron resonance ion source plasma

2015

Electron cyclotron resonance ion sources (ECRIS) have been essential in the research and applications of nuclear physics over the past 40 years. They are extensively used in a wide range of large-scale accelerator facilities for the production of highly charged heavy ion beams of stable and radioactive elements. ECRISs are susceptible to kinetic instabilities due to resonance heating mechanism leading to anisotropic electron velocity distribution function. Instabilities of cyclotron type are a proven cause of frequently observed periodic bursts of 'hot' electrons and bremsstrahlung, accompanied with emission of microwave radiation and followed by considerable drop of multiply charged ions c…