Solvation and Evolution Dynamics of an Excess Electron in Supercritical<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>CO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>

Wang, Zhiping; Liu, Jinxiang; Zhang, Meng; Cukier, Robert I.; Bu, Yuxiang

doi:10.1103/physrevlett.108.207601

Cited by 19 publications

(10 citation statements)

References 52 publications

(104 reference statements)

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“…Given the general desirability of having optomechanical systems in the good-cavity limit (e.g. for cooling [36][37][38][39][40], state transfer [41][42][43][44][45], entanglement generation [46][47][48][49][50], etc), it would be extremely useful to find an alternative squeezing scheme which is efficient in this regime. To that end, we now introduce an approach which generates squeezed light by explicitly using the dissipative nature of the mechanical resonator.…”

Section: Dissipative Output Light Squeezingmentioning

confidence: 99%

Dissipative optomechanical squeezing of light

2014

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We discuss a simple yet surprisingly effective mechanism which allows the generation of squeezed output light from an optomechanical cavity. In contrast to the well known mechanism of "ponderomotive squeezing", our scheme generates squeezed output light by explicitly using the dissipative nature of the mechanical resonator. We show that our scheme has many advantages over ponderomotive squeezing; in particular, it is far more effective in the good cavity limit commonly used in experiments. Furthermore, the squeezing generated in our approach can be directly used to enhance the intrinsic measurement sensitivity of the optomechanical cavity; one does not have to feed the squeezed light into a separate measurement device. As our scheme is very general, it could also e.g. be implemented using superconducting circuits.

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Section: Dissipative Output Light Squeezingmentioning

confidence: 99%

Dissipative optomechanical squeezing of light

2014

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“…[64,65] If one of distorted CO 2 possesses a larger bending angle that makes its LUMO energy even lower than the CBM of the system, the e À pre might be transferred and finally localized at a bent CO 2 as confirmed by previously reported results. [65][66][67][68] This progress is shown in Figure 4a (blue and red lines), when one CO 2 angle suddenly changes from ca. 180°to 140°at 1.5 ps with its CÀ O bond length increased by 0.07 Å.…”

Section: Electronic Structure Of Thf⊕co 2 Ch and Dynamics Of Excess E...mentioning

confidence: 74%

Multifunctional Roles of Clathrate Hydrate Nanoreactors for CO₂ Reduction

Huang

Xue

2023

Chemistry A European J

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In this study, we explore a possible platform for the CO2 reduction (CO2R) in one of water’s solid phases, namely clathrate hydrates (CHs), by ab initio molecular dynamics and well‐tempered metadynamics simulations with periodic boundary conditions. We find that the stacked H2O nanocages in CHs assist to initialize CO2R by increasing the electron‐binding ability of CO2. The substantial CO2R processes are further influenced by the hydrogen bond (H‐bond) networks in CHs. The first intermediate CO2− in this process can be stabilized through cage structure reorganization into the H‐bonded [CO2−···H‐OHcage] complex. Further cooperative structural dynamics enables the complex to convert into a vital transient [CO22−···H‐OHcage] intermediate via a low‐barrier disproportionation‐like process. Such a highly reactive intermediate spontaneously triggers sequent double proton transfer along its tethering H‐bonds, finally converting it into HCOOH. These hydrogen‐bonded nanoreactors feature multifunction in facilitating CO2R such as confining, tethering, H‐bond catalyzing and proton pump. Our findings have a general interest and extend the knowledge of CO2R into porous aqueous systems.

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“…This method has been proved to be suited to describing the structures, states, and dynamics of solvated electrons in different media in our previous work. 33 Complementary to AIMD simulations, quantum chemical calculations were also performed at the GGA/BLYP level using DMol 3 package to provide additional insights into the charges and electron density distributions as well as some energy data of the extracted snapshot configurations.…”

Section: Simulation and Calculation Detailsmentioning

confidence: 99%

Excess electron reactivity in amino acid aqueous solution revealed by ab initio molecular dynamics simulation: anion-centered localization and anion-relayed electron transfer dissociation

Gao

Liu

et al. 2015

Phys. Chem. Chem. Phys.

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Studies on the structure, states, and reactivity of excess electrons (EEs) in biological media are of great significance. Although there is information about EE interaction with desolvated biological molecules, solution effects are hardly explored. In this work, we present an ab initio molecular dynamics simulation study on the interaction and reactivity of an EE with glycine in solution. Our simulations reveal two striking results. Firstly, a pre-solvated EE partially localizes on the negatively charged -COO(-) group of the zwitterionic glycine and the remaining part delocalizes over solvent water molecules, forming an anion-centered quasi-localized structure, due to relative alignment of the lowest unoccupied molecular orbital energy levels of potential sites for EE residence in the aqueous solution. Secondly, after a period of anion-centered localization of an EE, the zwitterionic glycine is induced to spontaneously fragment through the cleavage of the N-Cα bond, losing ammonia (deamination), and leaving a ˙CH2-COO(-) anion radical, in good agreement with experimental observations. Introduction of the same groups (-COO(-) or -NH3(+)) in the side chain (taking lysine and aspartic acid as examples) can affect EE localization, with the fragmentation of the backbone part of these amino acids dependent on the properties of the side chain groups. These findings provide insights into EE interaction mechanisms with the backbone parts of amino acids and low energy EE induced fragmentation of amino acids and even peptides and proteins.

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Solvation and Evolution Dynamics of an Excess Electron in SupercriticalCO2

Cited by 19 publications

References 52 publications

Dissipative optomechanical squeezing of light

Dissipative optomechanical squeezing of light

Multifunctional Roles of Clathrate Hydrate Nanoreactors for CO₂ Reduction

Excess electron reactivity in amino acid aqueous solution revealed by ab initio molecular dynamics simulation: anion-centered localization and anion-relayed electron transfer dissociation

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Solvation and Evolution Dynamics of an Excess Electron in SupercriticalCO2

Cited by 19 publications

References 52 publications

Dissipative optomechanical squeezing of light

Dissipative optomechanical squeezing of light

Multifunctional Roles of Clathrate Hydrate Nanoreactors for CO2 Reduction

Excess electron reactivity in amino acid aqueous solution revealed by ab initio molecular dynamics simulation: anion-centered localization and anion-relayed electron transfer dissociation

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Product

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Multifunctional Roles of Clathrate Hydrate Nanoreactors for CO₂ Reduction