The resonant heating of heavy water solutions under the terahertz pulse irradiation

Yang, Rong-Yao; Huang, Zi-qian; Wei, Si-Na; Zhang, Qilin; Jiang, Wei-Zhou

doi:10.1016/j.molliq.2016.12.064

Cited by 13 publications

(14 citation statements)

References 33 publications

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“…The final T-jump (Δ T̅ ) and its translational (Δ T̅ T ), rotational (Δ T̅ R ), and vibrational (Δ T̅ V ) components as obtained from FFMD simulations for an intensity of 3 × 10 12 W/cm 2 are presented in Figure and compared to the AIMD results. The shape and resonance position of the frequency-dependent T-jump curve obtained from FFMD simulations are in good agreement with previous studies, which used the TIP3P and the SPC/E force fields. , The FFMD simulations show a similar overall dependence of the T-jump on frequency as the AIMD simulations, but several deviations can be observed. The peak in the FFMD simulations is shifted to slightly lower frequencies, but increased in height.…”

Section: Results and Discussionsupporting

confidence: 89%

“…With the advent of ultrashort, high-intensity terahertz (THz) pulses, the possibility of ultrafast T-jumps of water by directly coupling to the low frequency intermolecular modes has been discussed. − The intermolecular dynamics of liquids, e.g., intermolecular vibrations and librations, manifest in the THz regime. They are particularly interesting for water as they include the dynamics of the hydrogen bonding network, which is still not well understood and is thought to cause many of the anomalous properties of water, such as compressibility, density maximum, and heat capacity .…”

Section: Introductionmentioning

confidence: 99%

“…[22][23][24][25][26]77 However, several of these studies focused on low frequency pulses of 3 THz only. 22−24 Two other works 25,26 studied the T-jump of water and heavy water due to ps long, lower intensity pulses employing FFMD simulations. The THz-induced T-jump was studied for frequencies in the range from 0.1 to 30 THz, and a maximum T-jump of 260 K was found for a 15 THz pulse with an intensity of 6 × 10 10 W/cm 2 and a FWHM of 1 ps.…”

Section: Introductionmentioning

confidence: 99%

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Prospects of Using High-Intensity THz Pulses To Induce Ultrafast Temperature-Jumps in Liquid Water

Mishra¹,

Bettaque

Vendrell

et al. 2018

J. Phys. Chem. A

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Ultrashort, high-intensity terahertz (THz) pulses, e.g., generated at free-electron laser facilities, allow for direct investigation as well as the driving of intermolecular modes in liquids like water and thus will deepen our understanding of the hydrogen bonding network. In this work, the temperature-jump (T-jump) of water induced by THz radiation is simulated for ten different THz frequencies in the range from 3 to 30 THz and five different pulse intensities in the range from 1 × 10 to 5 × 10 W/cm employing both ab initio molecular dynamics (AIMD) and force field molecular dynamics (FFMD) approaches. The most efficient T-jump can be achieved with 16 THz pulses. Three distinct T-jump mechanisms can be uncovered. For all cases, the T-jump mechanism proceeds within tens of femtoseconds (fs). For frequencies between 10 and 25 THz, most of the energy is initially transferred to the rotational degrees of freedom. Subsequently, the energy is redistributed to the translational and intramolecular vibrational degrees of freedom within a maximum of 500 fs. For the lowest frequencies considered (7 THz and below), translational and rotational degrees of freedom are heated within tens of fs as the THz pulse also couples to the intermolecular vibrations. Subsequently, the intramolecular vibrational modes are heated within a few hundred fs. At the highest frequencies considered (25 THz and above), vibrational and rotational degrees of freedom are heated within tens of fs, and energy redistribution to the translational degrees of freedom happens within several hundred fs. Both AIMD and FFMD simulations show a similar dependence of the T-jump on the frequency employed. However, the FFMD simulations overestimate the total energy transfer around the main peak and drop off too fast toward frequencies higher and lower than the main peak. These differences can be rationalized by missing elements, such as the polarizability, in the TIP4P/2005f force field employed. The feasibility of performing experiments at the studied frequencies and intensities as well as important issues such as energy efficiency, penetration depth, and focusing are discussed.

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Section: Results and Discussionsupporting

confidence: 89%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Prospects of Using High-Intensity THz Pulses To Induce Ultrafast Temperature-Jumps in Liquid Water

Mishra¹,

Bettaque

Vendrell

et al. 2018

J. Phys. Chem. A

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“… 2 , 3 ). THz sources are considered to be more efficient due to direct coupling to the low frequency intermolecular modes of water 4 , 5 , providing spatially more uniform T-jumps 3 . Unfortunately, temperature estimations obtained for intensities on the order of are hard to apply to lower intensities of THz radiation typically used for cell exposure in life-science applications.…”

Section: Introductionmentioning

confidence: 99%

Numerical modelling and experimental verification of thermal effects in living cells exposed to high-power pulses of THz radiation

Ситников

Пронкин

Ilina

et al. 2021

Sci Rep

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Exposure of cells or biological tissues to high-power pulses of terahertz (THz) radiation leads to changes in a variety of intracellular processes. However, the role of heating effects due to strong absorption of THz radiation by water molecules still stays unclear. In this study, we performed numerical modelling in order to estimate the thermal impact on water of a single THz pulse as well as a series of THz pulses. A finite-element (FE) model that provides numerical solutions for the heat conduction equation is employed to compute the temperature increase. A simple expression for temperature estimation in the center of the spot of THz radiation is presented for given frequency and fluence of the THz pulse. It has been demonstrated that thermal effect is determined by either the average power of radiation or by the fluence of a single THz pulse depending on pulse repetition rate. Human dermal fibroblasts have been exposed to THz pulses (with an energy of $$15\,\upmu \hbox {J}$$ 15 μ J and repetition rate of 100 Hz) to estimate the thermal effect. Analysis of heat shock proteins expression has demonstrated no statistically significant difference ($$p < 0.05$$ p < 0.05 ) between control and experimental groups after 3 h of irradiation.

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“…Theoretical descriptions of the sub-picosecond, THz-induced T-jump in liquid water have been given employing both classical force fields [21][22][23][24] and ab initio molecular dynamics (AIMD) 21,25 . The maximum energy transfer is reached with pump pulse frequencies between 14 and 17 THz, where rotations of water molecules are excited 21,24 .…”

Section: Introductionmentioning

confidence: 99%

Simulated XUV photoelectron spectra of THz-pumped liquid water

Arnold

Inhester

Carbajo

et al. 2019

The Journal of Chemical Physics

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Highly intense, sub-picosecond terahertz (THz) pulses can be used to induce ultrafast temperature jumps (T-jumps) in liquid water. A supercritical state of gas-like water with liquid density is established, and the accompanying structural changes are expected to give rise to time-dependent chemical shifts. We investigate the possibility of using extreme ultraviolet (XUV) photoelectron spectroscopy as a probe for ultrafast dynamics induced by sub-picosecond THz pulses of varying intensities and frequencies. To this end, we use ab initio methods to calculate photoionization cross sections and photoelectron energies of (H 2 O) 20 clusters embedded in an aqueous environment represented by point charges. The cluster geometries are sampled from ab initio molecular dynamics simulations modeling the THz-water interactions.We find that the peaks in the valence photoelectron spectrum are shifted by up to 0.4 eV after the pump pulse, and that they are broadened with respect to unheated water. The shifts can be connected to structural changes caused by the heating, but due to saturation effects they are not sensitive enough to serve as a thermometer for T-jumped water.

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The resonant heating of heavy water solutions under the terahertz pulse irradiation

Cited by 13 publications

References 33 publications

Prospects of Using High-Intensity THz Pulses To Induce Ultrafast Temperature-Jumps in Liquid Water

Prospects of Using High-Intensity THz Pulses To Induce Ultrafast Temperature-Jumps in Liquid Water

Numerical modelling and experimental verification of thermal effects in living cells exposed to high-power pulses of THz radiation

Simulated XUV photoelectron spectra of THz-pumped liquid water

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