The halogen and hydrogen bonding complexes and trihalomethanes (CHX3, X=C1, Br, I) are between 2,2,6,6-tetramethylpiperidine-noxyl simulated by computational quantum chem- istry. The molecular electrostatic potentia...The halogen and hydrogen bonding complexes and trihalomethanes (CHX3, X=C1, Br, I) are between 2,2,6,6-tetramethylpiperidine-noxyl simulated by computational quantum chem- istry. The molecular electrostatic potentials, geometrical parameters and interaction energy of halogen and hydrogen bonding complexes combined with natural bond orbital analysis are obtained. The results indicate that both halogen and hydrogen bonding interactions obey the order CI〈Br〈I, and hydrogen bonding is stronger than the corresponding halogen bond- ing. So, hydrogen bonding complexes should be dominant in trihalomethanes. However, it is possible that halogen bonding complex is competitive, even preponderant, in triiodomethane due to the similar interaction energy. This work might provide useful information on specific solvent effects as well as for understanding the mechanism of nitroxide radicals as a bioprobe to interact with the halogenated compounds in biological and biochemical fields.展开更多
Various water wave problems involving an infinitely long horizontal cylinder floating on the surface water were investigated in the literature of linearized theory of water waves employing a general multipole expansio...Various water wave problems involving an infinitely long horizontal cylinder floating on the surface water were investigated in the literature of linearized theory of water waves employing a general multipole expansion for the wave potential. This expansion involves a general combination of a regular wave, a wave source, a wave dipole and a regular wave-free part. The wave-free part can be further expanded in terms of wave-free multipoles which are termed as wave-free potentials. These are singular solutions of Laplace's equation (for non-oblique waves in two dimensions) or two-dimensional Helmholz equation (for oblique waves) satisfying the free surface condition and decaying rapidly away from the point of singularity. The method of constructing these wave-free potentials is presented here in a systematic manner for a number of situations such as deep water with a free surface, neglecting or taking into account the effect of surface tension, or with an ice-cover modelled as a thin elastic plate floating on water.展开更多
Insofar as the right to free speech is constitutionally protected, the article distinguishes between opinions and facts. Whereas the former is protected as a free speech matter, the latter has nothing to do with the r...Insofar as the right to free speech is constitutionally protected, the article distinguishes between opinions and facts. Whereas the former is protected as a free speech matter, the latter has nothing to do with the right to free expression Holocaust Denial concerns denying facts and therefore, it is not a question of freedom of speech. At the same vein, inquiring into the conceptual grounds of the theory of criminalization, the article provides that Holocaust Denial cannot and should not be criminalized.展开更多
This research uses a theoretical conceptual method based on Chantal Mouffe's Radical Democracy which blended with Derrida's deconstruction thesis about "democracy to come" to reach findings on the state of South A...This research uses a theoretical conceptual method based on Chantal Mouffe's Radical Democracy which blended with Derrida's deconstruction thesis about "democracy to come" to reach findings on the state of South Africa's media freedom landscape. The method is contained in the conceptual framework. The article provides the constitutional legal landscape--or the overarching laws of the land--and the co-regulatory framework within which journalists work. There are four research explications: the Protection of State Information Bill (dubbed the Secrecy Bill), a painting of the president and Freedom of Expression, an arson attack on a community radio station and finally, the death of a photojournalist at the hands of police. The argument here is that the death, the arson attack, the Secrecy Bill, and the shut-down of dissent during the exhibition of the painting of the president all undermine democracy and signify significant closures for the media in the now 20-year-old post-apartheid South Africa. The analysis and reflections will be framed within theories of radical democracy, which argue for more fights and contestations and more voices from the margins in order to deepen democracy, rather than rational consensus which closes the spaces for greater plurality.展开更多
Citizens of liberal democracies hold that their theory of governance is the most just, the most consistent with freedom, and the most likely to promote human flourishing. Yet, Canada, one of the world's most liberal ...Citizens of liberal democracies hold that their theory of governance is the most just, the most consistent with freedom, and the most likely to promote human flourishing. Yet, Canada, one of the world's most liberal and progressive democracies, has consistently been unable to come to terms with the minority nations in its midst. Why would national minorities resist joining fully in a just liberal democratic state? And in the face of this refusal, what sort of relationship should the majority establish with these national minorities? I argue that their resistance stems from an axiom of mainstream liberalism, "the civic unity assumption," which holds that, ideally, all citizens endorse a single, unified state. While seemingly innocuous, this assumption extinguishes First Nations and Qurbrcois' claims to sovereignty. I conclude that this assumption--that majority and minority nationals must all work within the boundaries of a single constitutional structure--is ultimately an assimilative one, demanding that minority nationals merge their political community into the civic project of the majority. Drawing from John Rawls' The Law of Peoples, I argue that minority nations are best characterized as "peoples"--complete societies with their own unique moral, cultural, and political traditions. If we accept this claim, we will come to see the multinational state differently: not as a political project uniting all citizens, but as a pact between nations; equal sovereign peoples coming together in a spirit of reciprocity to work out fair terms of social and political cooperation.展开更多
This study examines how accurate young adults in the Iraqi Kurdistan Region, as an emerging democracy in the Middle East, express their core values through social media (Facebook in this context). It also explores w...This study examines how accurate young adults in the Iraqi Kurdistan Region, as an emerging democracy in the Middle East, express their core values through social media (Facebook in this context). It also explores whether privacy affects with value disclosure. Findings show that value disclosure and definition of privacy varied greatly among respondents and from one value to another. Based on in-depth interview with 12 young adults, the study finds that religious, social, and cultural values have been easily and freely expressed on Facebook accounts by the majority of young adults, whereas other values such as honesty, freedom of speech, and political beliefs are being held by others mainly for privacy issues and political reasons. Democracy was a core value for some young adults seeking to make sense of the western principles of democracy and that reflect on their Facebook account. Results suggest that male respondents practice more freedom and less caution about their privacy than the female respondents on Facebook.展开更多
Starting from the observation of a greater religious pluralism of the Brazilian society, we ask ourselves, in the f'trst instance, if it is a movement does not present itself as a paradigmatic change. That is, if as ...Starting from the observation of a greater religious pluralism of the Brazilian society, we ask ourselves, in the f'trst instance, if it is a movement does not present itself as a paradigmatic change. That is, if as beliefs underlying social relations in a binary world of identity exclusions would not be in a process of weakening, allowing us to perceive new ways of latent arrangements. In a second instance, after recognizing that plurality requires recognition of the freedoms of belief and expression, we question the limits of such freedom point to a cosmopolitan ethics. For that matter, we take as reference in the non-religions in the Brazilian urban peripheries.展开更多
As the video game industry has firmly established itself as an art form as well as entertainment, certain games and content have led to legal issues in several countries. These court cases usually fall under freedom o...As the video game industry has firmly established itself as an art form as well as entertainment, certain games and content have led to legal issues in several countries. These court cases usually fall under freedom of speech and expression. The author has studied three of the five top video game producing and purchasing markets in the world--the United States, Japan, and the Republic of Korea--to explore how each country regulates this industry These three countries explicitly guarantee their citizens the freedoms of speech and expression, but, due to cultural differences and historical interpretations of those rights, the policies concerned with gaming have been handled differently by each country. The argument of the author is that historic interpretations of freedom of speech in legal cases can inform how video games and content controversy will be decided by the constitutional courts in these three countries. Japan and the Republic of Korea, for example, have historically interpreted freedom of speech rights in a way that benefits the citizenry as a whole, marking them as more collective. The United States has historically interpreted freedom of speech and expression in a way that benefits individual citizens, marking it as individualistic. These cultural aspects of how legal decisions are reached has affected the relatively new technology of video games展开更多
Press has been found to have an impact on the outcome of electoral political campaigns. Press can distort the electorate's perception of an objective reality to fulfill the political orientation of its editorial line...Press has been found to have an impact on the outcome of electoral political campaigns. Press can distort the electorate's perception of an objective reality to fulfill the political orientation of its editorial line. This can be achieved in propaganda and in the rhetoric of excess. Within the framework of Critical Discourse Analysis (CDA), this paper has conducted a thematic content analysis to study the rhetoric of excess in the construction of political identity and relations in 100 articles pertaining to two different ideologically oriented Tunisian newspapers, namely Le Maghreb and El Dhamir. The study covered the period from December 26, 2011 to December 26, 2012. Results have shown a low level of impartiality violating Gricean maxims of quality and quantity. This tendency could culminate in violence and undermine the public's confidence in the media. Proactive measures of media management are recommended.展开更多
Movies have great power to shape the system of values in contemporary culture. In this paper, we deal with theological reflection of suicide and euthanasia and their presentation as free decisions of individuals shown...Movies have great power to shape the system of values in contemporary culture. In this paper, we deal with theological reflection of suicide and euthanasia and their presentation as free decisions of individuals shown in the movies Seven Pounds and The Sea Inside. Also, we shall present theological reflection on culture of life and culture of death aimed to find common ground for dialogue between two opposed points of view. In the first, introductory part, we will present two views of human freedom, and we will point out that just a theological speech about freedom includes the category of responsibility. On the other hand, what happens often is neglecting categories of resposibility and absolutisation or marginalization of free will. Then we will, as an introduction to the interpretation of films, present global statistics that justify global concerns when it comes to suicide and euthanasia. Next, we will show in central part the concept of quality of life, and we will interpret it through the two mentioned films. In the last section, We conclude, despite opposition between culture of life and death, to offer category of altruism as a starting point for dialogue between the two cultures.展开更多
The nitrogen reduction reaction(NRR)using new and efficient electrocatalysts is a promising al‐ternative to the traditional Haber‐Bosch process.Nevertheless,it remains a challenge to design efficient catalysts with ...The nitrogen reduction reaction(NRR)using new and efficient electrocatalysts is a promising al‐ternative to the traditional Haber‐Bosch process.Nevertheless,it remains a challenge to design efficient catalysts with improved catalytic performance.Herein,various O‐functional MXenes were investigated as NRR catalysts by a combination of density functional theory calculations and least absolute shrinkage and selection operator(LASSO)regression.Nb_(3)C_(2)O_(X) has been regarded as a promising catalyst for the NRR because of its stability,activity,and selectivity.The poten‐tial‐determining step is*NH_(2) hydrogenation to*NH3 with a limiting potential of-0.45 V.Further‐more,via LASSO regression,the descriptors and equations fitting the relationship between the properties of O‐functional MXenes and NRR activity have been proposed.This work not only pro‐vides a rational design strategy for catalysts but also provides machine learning data for further investigation.展开更多
The free-radical-based selective desulfurization of cysteine residue is an efficient protocol to achieve ligations at alanine sites in the synthesis of polypeptide and proteins. In this work, the mechanism of desulfur...The free-radical-based selective desulfurization of cysteine residue is an efficient protocol to achieve ligations at alanine sites in the synthesis of polypeptide and proteins. In this work, the mechanism of desulfurization process has been studied using the density functional theory methods. According to the calculation results, the desulfurization of the thiol group occurs via a three-steps mechanism: the abstraction of hydrogen atom on the thiol group with the radical initiator VA-044 (2,2'-azobis[2-(2-imidazolin-2-yl)propane]dihydrochloride), the removal of S atom under the reductant TCEP (tris(2-carboxyethyl)phosphine), and the formation of RH molecule (with the regeneration of RS radical). The second step (desulfurization step) is the rate-determining step, and the adduct t-BuSH facilitates the desulfurization of cysteine via benefiting the formation of the precursor of the desulfurization step.展开更多
As a country with the strongest economic strength and the largest land area in Central Asia, Kazakhstan is also the advocacy and "core nation" of the SCO with China. Taking full advantage of the existing SCO economi...As a country with the strongest economic strength and the largest land area in Central Asia, Kazakhstan is also the advocacy and "core nation" of the SCO with China. Taking full advantage of the existing SCO economic cooperation mechanism and using Kazakhstan as the starting point to speed up the coordinated development of the Silk Road Economic Belt and regional trade is an important measure to speed up the implementation of the strategy of China's free trade agreement and to co-ordinate the overall new pattern of opening up. The strategic concept of "One Belt and One Road" is of great significance for promoting the development of trade liberalization in China and Central Asia and for enhancing China's strategic position in the global trade pattern.展开更多
Prandtl’s lifting line theory was generalized to the lifting problem of a three-dimensional hydrofoil in the presence of a free surface. Similar to the classical lifting theory, the singularity distribution method wa...Prandtl’s lifting line theory was generalized to the lifting problem of a three-dimensional hydrofoil in the presence of a free surface. Similar to the classical lifting theory, the singularity distribution method was utilized to solve two-dimensional lifting problems for the hydrofoil beneath the free surface at the air-water interface, and a lifting line theory was developed to correct three-dimensional effects of the hydrofoil with a large aspect ratio. Differing from the classical lifting theory, the main focus was on finding the three-dimensional Green function of the free surface induced by the steady motion of a system of horseshoe vortices under the free surface. Finally, numerical examples were given to show the relationship between the lift coefficient and submergence Froude numbers for 2-D and 3-D hydrofoils. If the submergence Froude number is small free surface effect will be significant registered as the increase of lift coefficient. The validity of these approaches was examined in comparison with the results calculated by other methods.展开更多
Electrocatalytic ammonia synthesis under mild conditions is an attractive and challenging process in the earth’s nitrogen cycle,which requires efficient and stable catalysts to reduce the overpotential.The N2 activat...Electrocatalytic ammonia synthesis under mild conditions is an attractive and challenging process in the earth’s nitrogen cycle,which requires efficient and stable catalysts to reduce the overpotential.The N2 activation and reduction overpotential of different Ti3C2O2-supported transition metal(TM)(Sc,Ti,V,Cr,Mn,Fe,Co,Ni,Cu,Zn,Mo,Ru,Rh,Pd,Ag,Cd,and Au)single-atom catalysts have been analyzed in terms of the Gibbs free energies calculated using the density functional theory(DFT).The end-on N2 adsorption was more energetically favorable,and the negative free energies represented good N2 activation performance,especially in the presence Fe/Ti3C2O2(﹣0.75 eV).The overpotentials of Fe/Ti3C2O2,Co/Ti3C2O2,Ru/Ti3C2O2,and Rh/Ti3C2O2 were 0.92,0.89,1.16,and 0.84 eV,respectively.The potential required for ammonia synthesis was different for different TMs and ranged from 0.68 to 2.33 eV.Two possible potential-limiting steps may be involved in the process:(i)hydrogenation of N2 to*NNH and(ii)hydrogenation of*NH2 to ammonia.These catalysts can change the reaction pathway and avoid the traditional N–N bond-breaking barrier.It also simplifies the understanding of the relationship between the Gibbs free energy and overpotential,which is a significant factor in the rational designing and large-scale screening of catalysts for the electrocatalytic ammonia synthesis.展开更多
Encapsulation of alkali metals (Li, Na, K, and Rb) into Zn12O12 nanocage has been inves- tigated using density functional theory. Encapsulation of Li and Na atoms is found to be thermodynamically favorable at 298 K ...Encapsulation of alkali metals (Li, Na, K, and Rb) into Zn12O12 nanocage has been inves- tigated using density functional theory. Encapsulation of Li and Na atoms is found to be thermodynamically favorable at 298 K and 100 kPa, with negative Gibbs free energy change AG of about -130.12 and -68.43 kJ/mol, respectively. By increasing the size of encapsu- lated atom the process become less favorable so that in the cases of K and Rb encapsulations the AG values are positive. The results indicate that the LUMO, Fermi level, and specially HOMO of the cluster are shifted to higher energies so that the HOMO-LUMO gap of the cluster is significantly narrowed in all the cases. After encapsulation of the alkali metals the work function of cluster is decreased due to the shift of the Fermi level to higher energies. Therefore, the emitted electron current density from the Zn12O12 cluster will be increased.展开更多
The equilibrium lattice parameters, electronic structure, bulk modulus, Debye temperature, heat capacity and Gibbs energy of TiB and TiB2 were investigated using the pseudopotential plane-wave method based on density ...The equilibrium lattice parameters, electronic structure, bulk modulus, Debye temperature, heat capacity and Gibbs energy of TiB and TiB2 were investigated using the pseudopotential plane-wave method based on density functional theory (DFT) and the improved quasi-harmonic Debye method. The results show that the total density of states (DOS) of TiB2 is mainly provided by the orbit hybridization of Ti-3d and B-2p states, and the total DOS of TiB is mainly provided by the hybrids bond of Ti-3d and B-2p below the Fermi level and Ti—Ti bond up to the Fermi level. The Ti—B hybrid bond in TiB2 is stronger than that in TiB. Finally, the enthalpy of formation at 0 K, heat capacity and Gibbs free energy of formation at various temperatures were determined. The calculated results are in excellent agreement with the available experimental data.展开更多
Father Joseph-Adrien Lelarge de Lignac was born in Poitiers (France) in the year 1697. He died in Paris in 1762. In 1731, he was ordained priest and he became an oratorian the following year. His Letters to an Ameri...Father Joseph-Adrien Lelarge de Lignac was born in Poitiers (France) in the year 1697. He died in Paris in 1762. In 1731, he was ordained priest and he became an oratorian the following year. His Letters to an American is an attempt to refute Buffon and Condillac; this book was prepared in collaboration with Rraumur (J. Roger, P. Charbonnat). Here, we present some elements of the correspondence between Lignac and Rraumur which show a scientific dialogue about 1736-1748 and we try to bring some foundations of the thought of Lignac to light. Between empiricism and ontology, Lignac stands up for scientific questions being subject to literal reading of the Bible. But Lignac is also the first one to perceive a way of thinking in Buffon Natural History (T. Hoquet). According to him, the thought of Buffon is a deviation in an order of knowledge, because Natural History would especially be based on observation and experiment. So in this paper, we emphasize two original sources in the thought of Father de Lignac: Malebranche philosophy and his collaboration with Reaumur.展开更多
基金This work is supported by the National Natural Science Foundation of China (No.20675009 and No.90922023) and the Research Fund for the Doctoral Program of Higher Education of China (No.273914).
文摘The halogen and hydrogen bonding complexes and trihalomethanes (CHX3, X=C1, Br, I) are between 2,2,6,6-tetramethylpiperidine-noxyl simulated by computational quantum chem- istry. The molecular electrostatic potentials, geometrical parameters and interaction energy of halogen and hydrogen bonding complexes combined with natural bond orbital analysis are obtained. The results indicate that both halogen and hydrogen bonding interactions obey the order CI〈Br〈I, and hydrogen bonding is stronger than the corresponding halogen bond- ing. So, hydrogen bonding complexes should be dominant in trihalomethanes. However, it is possible that halogen bonding complex is competitive, even preponderant, in triiodomethane due to the similar interaction energy. This work might provide useful information on specific solvent effects as well as for understanding the mechanism of nitroxide radicals as a bioprobe to interact with the halogenated compounds in biological and biochemical fields.
基金a NASI Senior Scientist Fellowship to BNM and a DST Research Project no. SR/S4/MS:521/08
文摘Various water wave problems involving an infinitely long horizontal cylinder floating on the surface water were investigated in the literature of linearized theory of water waves employing a general multipole expansion for the wave potential. This expansion involves a general combination of a regular wave, a wave source, a wave dipole and a regular wave-free part. The wave-free part can be further expanded in terms of wave-free multipoles which are termed as wave-free potentials. These are singular solutions of Laplace's equation (for non-oblique waves in two dimensions) or two-dimensional Helmholz equation (for oblique waves) satisfying the free surface condition and decaying rapidly away from the point of singularity. The method of constructing these wave-free potentials is presented here in a systematic manner for a number of situations such as deep water with a free surface, neglecting or taking into account the effect of surface tension, or with an ice-cover modelled as a thin elastic plate floating on water.
文摘Insofar as the right to free speech is constitutionally protected, the article distinguishes between opinions and facts. Whereas the former is protected as a free speech matter, the latter has nothing to do with the right to free expression Holocaust Denial concerns denying facts and therefore, it is not a question of freedom of speech. At the same vein, inquiring into the conceptual grounds of the theory of criminalization, the article provides that Holocaust Denial cannot and should not be criminalized.
文摘This research uses a theoretical conceptual method based on Chantal Mouffe's Radical Democracy which blended with Derrida's deconstruction thesis about "democracy to come" to reach findings on the state of South Africa's media freedom landscape. The method is contained in the conceptual framework. The article provides the constitutional legal landscape--or the overarching laws of the land--and the co-regulatory framework within which journalists work. There are four research explications: the Protection of State Information Bill (dubbed the Secrecy Bill), a painting of the president and Freedom of Expression, an arson attack on a community radio station and finally, the death of a photojournalist at the hands of police. The argument here is that the death, the arson attack, the Secrecy Bill, and the shut-down of dissent during the exhibition of the painting of the president all undermine democracy and signify significant closures for the media in the now 20-year-old post-apartheid South Africa. The analysis and reflections will be framed within theories of radical democracy, which argue for more fights and contestations and more voices from the margins in order to deepen democracy, rather than rational consensus which closes the spaces for greater plurality.
文摘Citizens of liberal democracies hold that their theory of governance is the most just, the most consistent with freedom, and the most likely to promote human flourishing. Yet, Canada, one of the world's most liberal and progressive democracies, has consistently been unable to come to terms with the minority nations in its midst. Why would national minorities resist joining fully in a just liberal democratic state? And in the face of this refusal, what sort of relationship should the majority establish with these national minorities? I argue that their resistance stems from an axiom of mainstream liberalism, "the civic unity assumption," which holds that, ideally, all citizens endorse a single, unified state. While seemingly innocuous, this assumption extinguishes First Nations and Qurbrcois' claims to sovereignty. I conclude that this assumption--that majority and minority nationals must all work within the boundaries of a single constitutional structure--is ultimately an assimilative one, demanding that minority nationals merge their political community into the civic project of the majority. Drawing from John Rawls' The Law of Peoples, I argue that minority nations are best characterized as "peoples"--complete societies with their own unique moral, cultural, and political traditions. If we accept this claim, we will come to see the multinational state differently: not as a political project uniting all citizens, but as a pact between nations; equal sovereign peoples coming together in a spirit of reciprocity to work out fair terms of social and political cooperation.
文摘This study examines how accurate young adults in the Iraqi Kurdistan Region, as an emerging democracy in the Middle East, express their core values through social media (Facebook in this context). It also explores whether privacy affects with value disclosure. Findings show that value disclosure and definition of privacy varied greatly among respondents and from one value to another. Based on in-depth interview with 12 young adults, the study finds that religious, social, and cultural values have been easily and freely expressed on Facebook accounts by the majority of young adults, whereas other values such as honesty, freedom of speech, and political beliefs are being held by others mainly for privacy issues and political reasons. Democracy was a core value for some young adults seeking to make sense of the western principles of democracy and that reflect on their Facebook account. Results suggest that male respondents practice more freedom and less caution about their privacy than the female respondents on Facebook.
文摘Starting from the observation of a greater religious pluralism of the Brazilian society, we ask ourselves, in the f'trst instance, if it is a movement does not present itself as a paradigmatic change. That is, if as beliefs underlying social relations in a binary world of identity exclusions would not be in a process of weakening, allowing us to perceive new ways of latent arrangements. In a second instance, after recognizing that plurality requires recognition of the freedoms of belief and expression, we question the limits of such freedom point to a cosmopolitan ethics. For that matter, we take as reference in the non-religions in the Brazilian urban peripheries.
文摘As the video game industry has firmly established itself as an art form as well as entertainment, certain games and content have led to legal issues in several countries. These court cases usually fall under freedom of speech and expression. The author has studied three of the five top video game producing and purchasing markets in the world--the United States, Japan, and the Republic of Korea--to explore how each country regulates this industry These three countries explicitly guarantee their citizens the freedoms of speech and expression, but, due to cultural differences and historical interpretations of those rights, the policies concerned with gaming have been handled differently by each country. The argument of the author is that historic interpretations of freedom of speech in legal cases can inform how video games and content controversy will be decided by the constitutional courts in these three countries. Japan and the Republic of Korea, for example, have historically interpreted freedom of speech rights in a way that benefits the citizenry as a whole, marking them as more collective. The United States has historically interpreted freedom of speech and expression in a way that benefits individual citizens, marking it as individualistic. These cultural aspects of how legal decisions are reached has affected the relatively new technology of video games
文摘Press has been found to have an impact on the outcome of electoral political campaigns. Press can distort the electorate's perception of an objective reality to fulfill the political orientation of its editorial line. This can be achieved in propaganda and in the rhetoric of excess. Within the framework of Critical Discourse Analysis (CDA), this paper has conducted a thematic content analysis to study the rhetoric of excess in the construction of political identity and relations in 100 articles pertaining to two different ideologically oriented Tunisian newspapers, namely Le Maghreb and El Dhamir. The study covered the period from December 26, 2011 to December 26, 2012. Results have shown a low level of impartiality violating Gricean maxims of quality and quantity. This tendency could culminate in violence and undermine the public's confidence in the media. Proactive measures of media management are recommended.
文摘Movies have great power to shape the system of values in contemporary culture. In this paper, we deal with theological reflection of suicide and euthanasia and their presentation as free decisions of individuals shown in the movies Seven Pounds and The Sea Inside. Also, we shall present theological reflection on culture of life and culture of death aimed to find common ground for dialogue between two opposed points of view. In the first, introductory part, we will present two views of human freedom, and we will point out that just a theological speech about freedom includes the category of responsibility. On the other hand, what happens often is neglecting categories of resposibility and absolutisation or marginalization of free will. Then we will, as an introduction to the interpretation of films, present global statistics that justify global concerns when it comes to suicide and euthanasia. Next, we will show in central part the concept of quality of life, and we will interpret it through the two mentioned films. In the last section, We conclude, despite opposition between culture of life and death, to offer category of altruism as a starting point for dialogue between the two cultures.
文摘The nitrogen reduction reaction(NRR)using new and efficient electrocatalysts is a promising al‐ternative to the traditional Haber‐Bosch process.Nevertheless,it remains a challenge to design efficient catalysts with improved catalytic performance.Herein,various O‐functional MXenes were investigated as NRR catalysts by a combination of density functional theory calculations and least absolute shrinkage and selection operator(LASSO)regression.Nb_(3)C_(2)O_(X) has been regarded as a promising catalyst for the NRR because of its stability,activity,and selectivity.The poten‐tial‐determining step is*NH_(2) hydrogenation to*NH3 with a limiting potential of-0.45 V.Further‐more,via LASSO regression,the descriptors and equations fitting the relationship between the properties of O‐functional MXenes and NRR activity have been proposed.This work not only pro‐vides a rational design strategy for catalysts but also provides machine learning data for further investigation.
基金This work was supported by the National Natural Science Foundation of China (No.21202006), the Fundamental Research Funds for the Central Universities of Ministry of Education of China (No.FRF-TP- 14-015A2), the Natural Science Foundation of Anhui Province (No.1308085QB38), and the Supercomputer Centre of Shanghai.
文摘The free-radical-based selective desulfurization of cysteine residue is an efficient protocol to achieve ligations at alanine sites in the synthesis of polypeptide and proteins. In this work, the mechanism of desulfurization process has been studied using the density functional theory methods. According to the calculation results, the desulfurization of the thiol group occurs via a three-steps mechanism: the abstraction of hydrogen atom on the thiol group with the radical initiator VA-044 (2,2'-azobis[2-(2-imidazolin-2-yl)propane]dihydrochloride), the removal of S atom under the reductant TCEP (tris(2-carboxyethyl)phosphine), and the formation of RH molecule (with the regeneration of RS radical). The second step (desulfurization step) is the rate-determining step, and the adduct t-BuSH facilitates the desulfurization of cysteine via benefiting the formation of the precursor of the desulfurization step.
文摘As a country with the strongest economic strength and the largest land area in Central Asia, Kazakhstan is also the advocacy and "core nation" of the SCO with China. Taking full advantage of the existing SCO economic cooperation mechanism and using Kazakhstan as the starting point to speed up the coordinated development of the Silk Road Economic Belt and regional trade is an important measure to speed up the implementation of the strategy of China's free trade agreement and to co-ordinate the overall new pattern of opening up. The strategic concept of "One Belt and One Road" is of great significance for promoting the development of trade liberalization in China and Central Asia and for enhancing China's strategic position in the global trade pattern.
基金Supported by the National Natural Science Foundation of China under Grant No.50921001973 Program under Grant No. 2010CB83270
文摘Prandtl’s lifting line theory was generalized to the lifting problem of a three-dimensional hydrofoil in the presence of a free surface. Similar to the classical lifting theory, the singularity distribution method was utilized to solve two-dimensional lifting problems for the hydrofoil beneath the free surface at the air-water interface, and a lifting line theory was developed to correct three-dimensional effects of the hydrofoil with a large aspect ratio. Differing from the classical lifting theory, the main focus was on finding the three-dimensional Green function of the free surface induced by the steady motion of a system of horseshoe vortices under the free surface. Finally, numerical examples were given to show the relationship between the lift coefficient and submergence Froude numbers for 2-D and 3-D hydrofoils. If the submergence Froude number is small free surface effect will be significant registered as the increase of lift coefficient. The validity of these approaches was examined in comparison with the results calculated by other methods.
基金financially supported by the National Natural Science Foundation of China(21625604,21776251,21671172,21706229,21878272)~~
文摘Electrocatalytic ammonia synthesis under mild conditions is an attractive and challenging process in the earth’s nitrogen cycle,which requires efficient and stable catalysts to reduce the overpotential.The N2 activation and reduction overpotential of different Ti3C2O2-supported transition metal(TM)(Sc,Ti,V,Cr,Mn,Fe,Co,Ni,Cu,Zn,Mo,Ru,Rh,Pd,Ag,Cd,and Au)single-atom catalysts have been analyzed in terms of the Gibbs free energies calculated using the density functional theory(DFT).The end-on N2 adsorption was more energetically favorable,and the negative free energies represented good N2 activation performance,especially in the presence Fe/Ti3C2O2(﹣0.75 eV).The overpotentials of Fe/Ti3C2O2,Co/Ti3C2O2,Ru/Ti3C2O2,and Rh/Ti3C2O2 were 0.92,0.89,1.16,and 0.84 eV,respectively.The potential required for ammonia synthesis was different for different TMs and ranged from 0.68 to 2.33 eV.Two possible potential-limiting steps may be involved in the process:(i)hydrogenation of N2 to*NNH and(ii)hydrogenation of*NH2 to ammonia.These catalysts can change the reaction pathway and avoid the traditional N–N bond-breaking barrier.It also simplifies the understanding of the relationship between the Gibbs free energy and overpotential,which is a significant factor in the rational designing and large-scale screening of catalysts for the electrocatalytic ammonia synthesis.
文摘Encapsulation of alkali metals (Li, Na, K, and Rb) into Zn12O12 nanocage has been inves- tigated using density functional theory. Encapsulation of Li and Na atoms is found to be thermodynamically favorable at 298 K and 100 kPa, with negative Gibbs free energy change AG of about -130.12 and -68.43 kJ/mol, respectively. By increasing the size of encapsu- lated atom the process become less favorable so that in the cases of K and Rb encapsulations the AG values are positive. The results indicate that the LUMO, Fermi level, and specially HOMO of the cluster are shifted to higher energies so that the HOMO-LUMO gap of the cluster is significantly narrowed in all the cases. After encapsulation of the alkali metals the work function of cluster is decreased due to the shift of the Fermi level to higher energies. Therefore, the emitted electron current density from the Zn12O12 cluster will be increased.
基金Project(07JJ3102)supported by the Natural Science Foundation of Hunan Province,ChinaProject(k0902132-11)supported by the Changsha Municipal Science and Technology,China
文摘The equilibrium lattice parameters, electronic structure, bulk modulus, Debye temperature, heat capacity and Gibbs energy of TiB and TiB2 were investigated using the pseudopotential plane-wave method based on density functional theory (DFT) and the improved quasi-harmonic Debye method. The results show that the total density of states (DOS) of TiB2 is mainly provided by the orbit hybridization of Ti-3d and B-2p states, and the total DOS of TiB is mainly provided by the hybrids bond of Ti-3d and B-2p below the Fermi level and Ti—Ti bond up to the Fermi level. The Ti—B hybrid bond in TiB2 is stronger than that in TiB. Finally, the enthalpy of formation at 0 K, heat capacity and Gibbs free energy of formation at various temperatures were determined. The calculated results are in excellent agreement with the available experimental data.
文摘Father Joseph-Adrien Lelarge de Lignac was born in Poitiers (France) in the year 1697. He died in Paris in 1762. In 1731, he was ordained priest and he became an oratorian the following year. His Letters to an American is an attempt to refute Buffon and Condillac; this book was prepared in collaboration with Rraumur (J. Roger, P. Charbonnat). Here, we present some elements of the correspondence between Lignac and Rraumur which show a scientific dialogue about 1736-1748 and we try to bring some foundations of the thought of Lignac to light. Between empiricism and ontology, Lignac stands up for scientific questions being subject to literal reading of the Bible. But Lignac is also the first one to perceive a way of thinking in Buffon Natural History (T. Hoquet). According to him, the thought of Buffon is a deviation in an order of knowledge, because Natural History would especially be based on observation and experiment. So in this paper, we emphasize two original sources in the thought of Father de Lignac: Malebranche philosophy and his collaboration with Reaumur.