Transition Energy, Orientation Force and Work Done in Transitional Behavior Atoms; Formulating New Principles in Thermodynamics

Transitional Behavior ◽

Liquid States ◽

Physical And Chemical ◽

<p></p><p>A study of different parameters in thermodynamics is important for sustainable science behind physical and chemical phenomena. This study finds anomaly associated with the first law of thermodynamics. The anomaly is resolved for the equations of change in the internal energy of a system composed of atoms. A gas atom involves transitional energy gained to undertake transition state. Hence, the work is carried out by that gas atom. This can be registered symbolically in a plus form. A solid atom involves transitional energy absorbed to undertake transition state. Hence, the work is carried out on that solid atom, which can be registered in a minus form. At typical level of a ground surface, atoms give birth to condensed matter physics, so<b> </b>atoms of solid behaviors should also give birth to transition matter physics. In a system composed of gas or solid atoms, varying energy and force introduce different transition states. Orientational force of an electron either in the transition of gas atom or in the transition of solid atom is by varying potential energy under transitional energy. Thus, understandable concepts of cooling and heating are deduced from their respective gas atoms and solid atoms when they are recovered from their attained liquid states.</p><p></p>

Transition Energy, Orientation Force and Work Done in Transitional Behavior Atoms: Formulating New Principles in Thermodynamics

10.26434/chemrxiv.11553057.v3 ◽

2020 ◽

Author(s):

Mubarak Ali

Keyword(s):

Potential Energy ◽

Transition State ◽

Transition Energy ◽

Condensed Matter ◽

Ground Surface ◽

Transitional Behavior ◽

Liquid States ◽

Physical And Chemical ◽

<p></p><p>A study of different parameters in thermodynamics is important for sustainable science behind various physical and chemical phenomena. This study finds an anomaly associated with the first law of thermodynamics. The anomaly is resolved for the equations of change in the internal energy of a system composed of atoms. A gas atom involves transitional energy gained to undertake transition state. Hence, the work is carried out by that gas atom. This can be registered symbolically in a plus form. A solid atom involves transitional energy absorbed in undertaking transition state. Hence, the work is carried out on that solid atom, which can be registered in a minus form. At typical level of a ground surface, atoms give birth to condensed matter physics, so<b> </b>atoms of solid behaviors also give birth to transition matter physics. In a system composed of gas or solid atoms, varying energy and force introduce different transition states. Orientational force of an electron either in the transition of gas atom or in the transition of solid atom is by varying potential energy under transitional energy. Thus, understandable concepts of cooling and heating are deduced from their respective gas atoms and solid atoms when recovering from their achieved ‘attaining liquid states’. </p><p></p>

Transition Energy, Orientation Force and Work Done in Transitional Behavior Atoms: Formulating New Principles in Thermodynamics

10.26434/chemrxiv.11553057.v4 ◽

2020 ◽

Author(s):

Mubarak Ali

Keyword(s):

Potential Energy ◽

Transition State ◽

Transition Energy ◽

Condensed Matter ◽

Ground Surface ◽

Transitional Behavior ◽

Liquid States ◽

Physical And Chemical ◽

A study of different parameters in thermodynamics is important to describe the science of various physical and chemical phenomena. At suitable level of ground surface, solid atoms give birth to condensed matter science when dealing with different transition behaviors. A same is the case in atoms of gas behaviors but in a different way. In this context, this study finds an anomaly associated with the first law of thermodynamics. The anomaly is resolved for the equations of change in the internal energy of a system composed of atoms. To undertake transition state, a gas atom involves transitional energy in a gaining manner. Hence, the work is carried out by that gas atom. This can be registered symbolically in a plus form. A solid atom involves transitional energy absorbed in undertaking transition state. Hence, the work is carried out on that solid atom, which can be registered in a minus form. In a system composed of gas or solid atoms, varying energy and force introduce different transition states. Orientational force of an electron (either in the transition of gaseous atom or in the transition of solid atom) positions it by varying potential energy under transitional energy. Based on the orientation of electrons, understandable concepts of cooling and heating are deduced from their respective gas atoms and solid atoms when recovering from their gained ‘attaining liquid states’.

Transition Energy, Orientation Force and Work Done in Transitional Behavior Atoms: Formulating New Principles in Thermodynamics

10.26434/chemrxiv.11553057 ◽

2021 ◽

Cited By ~ 1

Author(s):

Mubarak Ali

Keyword(s):

Transition State ◽

Transition Energy ◽

Condensed Matter ◽

Transition States ◽

Electronic States ◽

Heating Effects ◽

Transitional Behavior ◽

Liquid States ◽

A study of different parameters in thermodynamics is important to explore the science of various phenomena. Solid atoms are related to the science of condensed matter when their transition states do not reinstate into the original states. The same is the case with gaseous atoms but in a different way. An anomaly in the first law of thermodynamics can be found while studying transitional behaviors of atoms. A gaseous atom involves transitional energy in a gaining manner while undertaking transition state. Hence, the work is carried out by that gaseous atom. In fact, this should be registered symbolically in a plus form. A solid atom involves transitional energy absorbed in undertaking transition state. Hence, the work is carried out on that solid atom. In fact, this should be registered symbolically in a minus form. Thus, anomaly is resolved for equations of change in internal energy of the system. The transition energy introduces different transition states in the system which is composed of gaseous or solid atoms. Hence, gaseous and solid atoms engage different orientation forces to orientate their electrons. In an atom, transition energy changes potential energy of an electron, whereby it controls the position through orientation force. Gaseous and solid atoms introduce cooling and heating effects when electrons start to restore from the mid-states. In gaseous or solid atom, a mid-state exists between re-crystallization and liquid states. An electron executes dynamics by remaining within the occupied energy knot. Thus, nonstop elastically-driven electronic states of atoms are the cause of entropy and irreversible cycle.

Transition Energy, Orientation Force and Work Done in Transitional Behavior Atoms: Formulating New Principles in Thermodynamics

10.26434/chemrxiv.11553057.v5 ◽

2020 ◽

Author(s):

Mubarak Ali

Keyword(s):

Transition State ◽

Transition Energy ◽

Transition States ◽

Ground Surface ◽

Electron Level ◽

Gaseous State ◽

Transitional Behavior ◽

Liquid States ◽

Physical And Chemical ◽

A study of different parameters in thermodynamics is important to describe the science of various physical and chemical phenomena. Solid atoms give birth to condensed matter science when dealing with different transition states at suitable level (of ground surface). A same is the case in atoms of gaseous state but in a different way. In this context, study finds an anomaly associated with the first law of thermodynamics. The anomaly is resolved for the equations of change in the internal energy of a system composed of atoms. To undertake transition state, a gaseous atom involves transitional energy in a gaining manner. Hence, the work is carried out by that gaseous atom. This can be registered symbolically in a plus form. A solid atom involves transitional energy absorbed in undertaking transition state. Hence, the work is carried out on that solid atom, which can be registered in a minus form. In a system composed of gaseous or solid atoms, varying energy and force introduce different transition states. A levitational force exerts at electron level in an atom of gaseous state, whereas a gravitational force exerts at electron level in an atom of solid state. An electron changes potential energy as per the available transition energy for its atom, thereby it controls position by the introduced orientation force while remaining clamped in energy knot. Based on the orientations of electrons, understandable concepts of cooling and heating are deduced from their respective gaseous atoms and solid atoms when recovering from achieved ‘attaining liquid states’.

Transition Energy, Orientation Force and Work Done in Transitional Behavior Atoms: Formulating New Principles in Thermodynamics

10.26434/chemrxiv.11553057.v6 ◽

2021 ◽

Author(s):

Mubarak Ali

Keyword(s):

Transition State ◽

Transition Energy ◽

Condensed Matter ◽

Transition States ◽

Electronic States ◽

Heating Effects ◽

Transitional Behavior ◽

Liquid States ◽

A study of different parameters in thermodynamics is important to explore the science of various phenomena. Solid atoms are related to the science of condensed matter when their transition states do not reinstate into the original states. The same is the case with gaseous atoms but in a different way. An anomaly in the first law of thermodynamics can be found while studying transitional behaviors of atoms. A gaseous atom involves transitional energy in a gaining manner while undertaking transition state. Hence, the work is carried out by that gaseous atom. In fact, this should be registered symbolically in a plus form. A solid atom involves transitional energy absorbed in undertaking transition state. Hence, the work is carried out on that solid atom. In fact, this should be registered symbolically in a minus form. Thus, anomaly is resolved for equations of change in internal energy of the system. The transition energy introduces different transition states in the system which is composed of gaseous or solid atoms. Hence, gaseous and solid atoms engage different orientation forces to orientate their electrons. In an atom, transition energy changes potential energy of an electron, whereby it controls the position through orientation force. Gaseous and solid atoms introduce cooling and heating effects when electrons start to restore from the mid-states. In gaseous or solid atom, a mid-state exists between re-crystallization and liquid states. An electron executes dynamics by remaining within the occupied energy knot. Thus, nonstop elastically-driven electronic states of atoms are the cause of entropy and irreversible cycle.

Active Learning Accelerates Ab Initio Molecular Dynamics on Pericyclic Reactive Energy Surfaces

10.26434/chemrxiv.11910948 ◽

2020 ◽

Author(s):

Shi Jun Ang ◽

Wujie Wang ◽

Daniel Schwalbe-Koda ◽

Simon Axelrod ◽

Rafael Gomez-Bombarelli

Keyword(s):

Molecular Dynamics ◽

Potential Energy ◽

Transition State ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Computational Cost ◽

Reactive Trajectories ◽

Dynamics Simulations ◽

Energy Surfaces

<div>Modeling dynamical effects in chemical reactions, such as post-transition state bifurcation, requires <i>ab initio</i> molecular dynamics simulations due to the breakdown of simpler static models like transition state theory. However, these simulations tend to be restricted to lower-accuracy electronic structure methods and scarce sampling because of their high computational cost. Here, we report the use of statistical learning to accelerate reactive molecular dynamics simulations by combining high-throughput ab initio calculations, graph-convolution interatomic potentials and active learning. This pipeline was demonstrated on an ambimodal trispericyclic reaction involving 8,8-dicyanoheptafulvene and 6,6-dimethylfulvene. With a dataset size of approximately</div><div>31,000 M062X/def2-SVP quantum mechanical calculations, the computational cost of exploring the reactive potential energy surface was reduced by an order of magnitude. Thousands of virtually costless picosecond-long reactive trajectories suggest that post-transition state bifurcation plays a minor role for the reaction in vacuum. Furthermore, a transfer-learning strategy effectively upgraded the potential energy surface to higher</div><div>levels of theory ((SMD-)M06-2X/def2-TZVPD in vacuum and three other solvents, as well as the more accurate DLPNO-DSD-PBEP86 D3BJ/def2-TZVPD) using about 10% additional calculations for each surface. Since the larger basis set and the dynamic correlation capture intramolecular non-covalent interactions more accurately, they uncover longer lifetimes for the charge-separated intermediate on the more accurate potential energy surfaces. The character of the intermediate switches from entropic to thermodynamic upon including implicit solvation effects, with lifetimes increasing with solvent polarity. Analysis of 2,000 reactive trajectories on the chloroform PES shows a qualitative agreement with the experimentally-reported periselectivity for this reaction. This overall approach is broadly applicable and opens a door to the study of dynamical effects in larger, previously-intractable reactive systems.</div>

On the Nature of the Transition State in CatecholO-Methyltransferase. A Complementary Study Based on Molecular Dynamics and Potential Energy Surface Explorations

Journal of the American Chemical Society ◽

10.1021/ja051503d ◽

2005 ◽

Vol 127 (30) ◽

pp. 10648-10655 ◽

Cited By ~ 26

Author(s):

Maite Roca ◽

Juan Andrés ◽

Vicent Moliner ◽

Iñaki Tuñón ◽

Juan Bertrán

Keyword(s):

Molecular Dynamics ◽

Potential Energy ◽

Transition State ◽

Potential Energy Surface ◽

Energy Surface ◽

Complementary Study

Modeling of Ferroelectric Oxide Perovskites: From First to Second Principles

Annual Review of Condensed Matter Physics ◽

10.1146/annurev-conmatphys-040220-045528 ◽

2021 ◽

Vol 13 (1) ◽

Author(s):

Philippe Ghosez ◽

Javier Junquera

Keyword(s):

Condensed Matter ◽

Annual Review ◽

Publication Date ◽

Modern Theory ◽

Small Community ◽

Energy Derivatives ◽

The Past ◽

Fundamental Understanding ◽

Work Done ◽

Ferroelectric Perovskite

Taking a historical perspective, we provide a brief overview of the first-principles modeling of ferroelectric perovskite oxides over the past 30 years. We emphasize how the work done by a relatively small community on the fundamental understanding of ferroelectricity and related phenomena has been at the origin of consecutive theoretical breakthroughs, with an impact going often well beyond the limit of the ferroelectric community. In this context, we first review key theoretical advances such as the modern theory of polarization, the computation of functional properties as energy derivatives, the explicit treatment of finite fields, or the advent of second-principles methods to extend the length and timescale of the simulations. We then discuss how these have revolutionized our understanding of ferroelectricity and related phenomena in this technologically important class of compounds. Expected final online publication date for the Annual Review of Condensed Matter Physics, Volume 13 is March 2022. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.

Tracker-assisted modelling: simultaneous validation of the conservation law of energy and the work-energy theorem

Physics Education ◽

10.1088/1361-6552/ac36a9 ◽

2021 ◽

Vol 57 (1) ◽

pp. 015012

Author(s):

Unofre B Pili ◽

Renante R Violanda

Keyword(s):

Kinetic Energy ◽

Potential Energy ◽

Gravitational Potential ◽

Conservation Law ◽

Gravitational Potential Energy ◽

Time Data ◽

Home Based ◽

Basic Physics ◽

Free Falling ◽

Abstract The video of a free-falling object was analysed in Tracker in order to extract the position and time data. On the basis of these data, the velocity, gravitational potential energy, kinetic energy, and the work done by gravity were obtained. These led to a rather simultaneous validation of the conservation law of energy and the work–energy theorem. The superimposed plots of the kinetic energy, gravitational potential energy, and the total energy as respective functions of time and position demonstrate energy conservation quite well. The same results were observed from the plots of the potential energy against the kinetic energy. On the other hand, the work–energy theorem has emerged from the plot of the total work-done against the change in kinetic energy. Because of the accessibility of the setup, the current work is seen as suitable for a home-based activity, during these times of the pandemic in particular in which online learning has remained to be the format in some countries. With the guidance of a teacher, online or face-to-face, students in their junior or senior high school—as well as for those who are enrolled in basic physics in college—will be able to benefit from this work.