“…Water seems to play a two-faced role since it works by reducing viscosity and hydrogen bonding, thus increasing the diffusion of CO 2 , as well as removing phenomena that render the reaction site less available, but it may also act as a catalyst for the overall CO 2 absorption reaction by assisting a more efficient PT. When a single water molecule was included in the transition state computational evaluation, it effectively lowered the kinetic barriers of this step (Li et al 2018 ; Shaikh et al 2020 ; Onofri et al 2020 ) by reducing the strain on the transition state cycle as shown in Scheme 4 . Scheme 4 Possible mechanisms of the proton transfer step with a 6-member ring or a 7-member ring in the transition state when including a water molecule …”
Section: Chaail As Candidates For Co
2
Absorptionmentioning
confidence: 99%
“…Several approaches based on computational modeling have been used to unravel the detailed mechanism of the reaction above (Sheridan et al 2018). Shaikh et al (2016Shaikh et al ( , 2020 showed the existence of barriers associated with the proton transfer step that leads the prereaction zwitterion to the final carbamate. Mercy et al (2016) and Onofri et al (2020) have found that the proton transfer step in [Ch][AA] can occur via two possible reaction pathways that differ by the size of the ring that is formed in the transition state as shown in Scheme 3.…”
Section: Chaail As Candidates For Co 2 Absorptionmentioning
Boosted by the simplicity of their synthesis and low toxicity, cholinium and amino acid-based ionic liquids have attracted the attention of researchers in many different fields ranging from computational chemistry to electrochemistry and medicine. Among the uncountable IL variations, these substances occupy a space on their own due to their exceptional biocompatibility that stems from being entirely made by metabolic molecular components. These substances have undergone a rather intensive research activity because of the possibility of using them as greener replacements for traditional ionic liquids. We present here a short review in the attempt to provide a compendium of the state-of-the-art scientific research about this special class of ionic liquids based on the combination of amino acid anions and cholinium cations.
“…Water seems to play a two-faced role since it works by reducing viscosity and hydrogen bonding, thus increasing the diffusion of CO 2 , as well as removing phenomena that render the reaction site less available, but it may also act as a catalyst for the overall CO 2 absorption reaction by assisting a more efficient PT. When a single water molecule was included in the transition state computational evaluation, it effectively lowered the kinetic barriers of this step (Li et al 2018 ; Shaikh et al 2020 ; Onofri et al 2020 ) by reducing the strain on the transition state cycle as shown in Scheme 4 . Scheme 4 Possible mechanisms of the proton transfer step with a 6-member ring or a 7-member ring in the transition state when including a water molecule …”
Section: Chaail As Candidates For Co
2
Absorptionmentioning
confidence: 99%
“…Several approaches based on computational modeling have been used to unravel the detailed mechanism of the reaction above (Sheridan et al 2018). Shaikh et al (2016Shaikh et al ( , 2020 showed the existence of barriers associated with the proton transfer step that leads the prereaction zwitterion to the final carbamate. Mercy et al (2016) and Onofri et al (2020) have found that the proton transfer step in [Ch][AA] can occur via two possible reaction pathways that differ by the size of the ring that is formed in the transition state as shown in Scheme 3.…”
Section: Chaail As Candidates For Co 2 Absorptionmentioning
Boosted by the simplicity of their synthesis and low toxicity, cholinium and amino acid-based ionic liquids have attracted the attention of researchers in many different fields ranging from computational chemistry to electrochemistry and medicine. Among the uncountable IL variations, these substances occupy a space on their own due to their exceptional biocompatibility that stems from being entirely made by metabolic molecular components. These substances have undergone a rather intensive research activity because of the possibility of using them as greener replacements for traditional ionic liquids. We present here a short review in the attempt to provide a compendium of the state-of-the-art scientific research about this special class of ionic liquids based on the combination of amino acid anions and cholinium cations.
“…Several computational descriptions of this mechanism have appeared in the literature, [34][35][36][37][38][39] and have been summarized in a review by Sheridan et al. 40 More recently, we have explored the absorption mechanisms of a single CO 2 molecule by different prototypical AA anions.…”
Section: (R2)mentioning
confidence: 99%
“…Such many body effects are however precluded to our present investigation and, it would be difficult to ascertain the peculiar effects due to cations. In addition, the study reported by Shaikh et al 39 indicates how, using a computational approach based on isolated ionic couples, the effect of different weakly coordinating cations (such as those typically used in ILs) can be relatively unimportant in modifying the reaction profile of the [Gly]anion (compare Figures 2 and 3 of the cited work).…”
CO 2 capture at the production site represents one of the accessible ways to reduce its emission in the atmosphere. In this context, CO 2 chemisorption is particularly advantageous and is often based on exploiting a liquid containing amino groups that can trap CO 2 due their propensity to react with it to yield carbamic derivatives. A well-known class of ionic liquids based on amino acids anions might represent an ideal medium for CO 2 capture because, at difference with present implementations, they are known to be fully biocompatible. One of the problems is however the relatively low molar ratio of CO 2 absorption. Increasing this ratio turns out to be possible by choosing appropriate anions. We present here a set of accurate computations to elucidate the possible reaction paths that allow the anion to absorb two CO 2 molecules, thus effectively doubling the overall intake. An extensive exploration of some reaction mechanisms suggests that some of them might be quite efficient even under mild conditions.
“…Carbon dioxide (CO 2 ) is one of the major greenhouse gases, and CO 2 emission into the atmosphere is a global concern due to its direct relation to global warming 1 . According to the International Energy Agency (IEA), to limit the rise in temperature to within 2°C by 2050, efforts are needed to minimize emissions and prevent climate change 2–4 .…”
The kinetics of the reactions of carbon dioxide (CO 2) with aqueous solutions of two different sterically hindered amines (SHAs), 2-amino-2-ethyl-1,3-propanediol (AEPD) and 2-amino-2-methyl-1,3-propanediol (AMPD), in the presence and absence of carbonic anhydrase (CA) was investigated experimentally using stopped-flow conductimetry. The amine concentration, CA concentration, and temperature were varied within the ranges of 0.1-0.5 kmol•m-3 , 0-125 g•m-3 , and 298-353 K, respectively. Based on pseudo first-order reaction conditions, the intrinsic reaction rate (k o) was obtained according to a modified termolecular reaction mechanism. The obtained results showed that the reaction rate between the SHA solutions (either aqueous AEPD or aqueous AMPD) and CO 2 was enhanced significantly upon adding small amounts of CA as a promoter. Such a result supports the use of the aforementioned solvent system as a candidate for CO 2 capture.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
