chemical theory
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Stasis ◽  
2021 ◽  
Vol 11 (1) ◽  
pp. 75-111
Author(s):  
Olga Kirillova

The article focuses on how the chemical concept of phlogiston functions in the so-called economy of fire from the eighteenth to twenty-first centuries, in view of a shift in “pyropolitics” (politics of fire) in their relation to the economic paradigms (cameralism, industrial capitalism, postindustrial digital economy), and theories of chemical flame processes (phlogistics, oxygen theory,theory of detonation and deflagration). The phlogiston concept is explored as the key substantial notion of the phlogictic chemical theory of the Enlightenment (regarded also as a natural “cameralistic science” in terms of metallurgy), the epistemological metaphor of ignorance in nineteenth-century Marxist discourse. Phlogiston circulates in the economics of fire discourse as a signifier for surplus value (and some other Marxist terms). “Fire as equivalent to money” becomes, in petropolitical studies, a means for turning petropolitics into pyropolitics with the radical metaphor of “PyroGaia” (Nigel Clark) in the Anthropocene period.


2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Yuyuan Lu ◽  
Geng Deng ◽  
Zhigang Shuai

Abstract Theoretical and computational chemistry aims to develop chemical theory and to apply numerical computation and simulation to reveal the mechanism behind complex chemical phenomena via quantum theory and statistical mechanics. Computation is the third pillar of scientific research together with theory and experiment. Computation enables scientists to test, discover, and build models/theories of the corresponding chemical phenomena. Theoretical and computational chemistry has been advanced to a new era due to the development of high-performance computational facilities and artificial intelligence approaches. The tendency to merge electronic structural theory with quantum chemical dynamics and statistical mechanics is of increasing interest because of the rapid development of on-the-fly dynamic simulations for complex systems plus low-scaling electronic structural theory. Another challenging issue lies in the transition from order to disorder, from thermodynamics to dynamics, and from equilibrium to non-equilibrium. Despite an increasingly rapid emergence of advances in computational power, detailed criteria for databases, effective data sharing strategies, and deep learning workflows have yet to be developed. Here, we outline some challenges and limitations of the current artificial intelligence approaches with an outlook on the potential future directions for chemistry in the big data era.


2021 ◽  
Author(s):  
Hualin Zhan ◽  
Richard Sandberg ◽  
Zhiyuan Xiong ◽  
Qinghua Liang ◽  
Ke Xie ◽  
...  

Abstract Connecting physio-chemical theory with electrical model is essential yet difficult for evaluating the impact of nonlinear ion transport on the performance of ionic circuits and electrochemical energy storage devices1-6. Here we demonstrate that machine learning can resolve this difficulty and produce physics-based nano-circuitry. Starting from a physio-chemical perspective, we first reveal an anomalous diffusion-enhanced migration of ions in nanopores, which exhibits a nonlinear electrical response. Using machine learning, we discover its underlying mathematical equation, and produce a dynamically varying ionic resistance for construction of nano-circuitry model. Based on the physio-chemical understanding of nano-circuitry model, we discover in supercapacitors that the nonlinear ion transport can lead to a Faradaic-like current peak in non-Faradaic processes and an asymmetric charging/discharging without ion desolvation, adding new perspectives to physio-chemistry.


Author(s):  
Albino García Sacristán

In 1921, Otto Loewi published an experimental study that gave rise to the birth of the chemical theory of nerve transmission, according to which, the nerve current causes, at the end of nerve fibers, the release of a chemical substance called a neurotransmitter. For his discoveries related to the chemical neurotransmission of nerve impulses, Loewi received the Nobel Prize in Physiology or Medicine in 1936.


2020 ◽  
Author(s):  
Matthias Koschorreck ◽  
Yves T. Prairie ◽  
Jihyeon Kim ◽  
Rafael Marcé

Abstract. Headspace analysis of CO2 frequently has been used to quantify the concentration of CO2 in freshwater. According to basic chemical theory, not considering chemical equilibration of the carbonate system in the sample vials will result in a systematic error. In this paper we provide a method to quantify the potential error resulting from simple application of Henry's law to headspace CO2 samples. By analysing the potential error for different types of water and experimental conditions we conclude that the error incurred by headspace analysis of CO2 is less than 5 % for samples with pH 


2020 ◽  
Vol 71 (1) ◽  
pp. 461-484 ◽  
Author(s):  
Mangesh I. Chaudhari ◽  
Juan M. Vanegas ◽  
L.R. Pratt ◽  
Ajay Muralidharan ◽  
Susan B. Rempe

Ions transiting biomembranes might pass readily from water through ion-specific membrane proteins if these protein channels provide environments similar to the aqueous solution hydration environment. Indeed, bulk aqueous solution is an important reference condition for the ion permeation process. Assessment of this hydration mimicry concept depends on understanding the hydration structure and free energies of metal ions in water in order to provide a comparison for the membrane channel environment. To refine these considerations, we review local hydration structures of ions in bulk water and the molecular quasi-chemical theory that provides hydration free energies. In doing so, we note some current views of ion binding to membrane channels and suggest new physical chemical calculations and experiments that might further clarify the hydration mimicry concept.


2020 ◽  
Vol 25 ◽  
pp. 113-123
Author(s):  
Katyaynidas Bhattacharya ◽  

An issue in philosophy of life is what in nature can and what cannot be explained by physics and chemistry. The mechanical theory is the same as the physico-chemical theory and the mechanical explanation of biological phenomena amounts to the recognition of such phenomena as falling under the laws of physics and chemistry. Hobhouse points out that a living body acts in some respects as a mechanism while in other respects it appears to act differently. But where does the difference lie? One difference seems to be that a living organism, when out of order, struggles back to order and normal functioning in a structured way that a machine appears to be incapable of. Haldane asserts that a living organism can grow from within and give rise to another system of the same sort out of a tiny special itself as it happens in reproduction and that such reproduction belongs to a class qualitatively different from that of mechanical operation. The qualitative difference between life and matter is also supported in Alexander’s doctrine of emergent evolution.


2019 ◽  
Vol 4 ◽  
pp. 100037 ◽  
Author(s):  
A. Muralidharan ◽  
L.R. Pratt ◽  
M.I. Chaudhari ◽  
S.B. Rempe

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