From caloric to stathmograph and polarography

Present contribution briefly describes some historical features, which are focused back to the history of the Middle European learning as promoted by the foundation of the Charles University in Prague 1348. Physics and its neighboring areas are mentioned discussing some crucial scientific contributions and stressing out some prominent scholars, such as Tycho de Brahe, Johannes Kepler, Tadeáš Hájek, Marcus Marci, Jan A. Commenius (caloric), Prokop Diviš, Bernard Bolzano, Christian Doppler, Ernst Mach, Albert Einstein, Václav Šimerka, František Záviška, Čeněk Strouhal, Reinhold Fürst or Stanislav Škramovsky (statmograph) and Jaroslav Heyrovsky (polarography), the latter being already the representative of modern age.     

关于刘节斋逐利玛窦出肇庆的动机——刘承范《利玛窦传》读后(二)

关于两广总督刘节斋驱逐利玛窦出肇庆的原因,利玛窦本人先后列举了三点:其一,刘节斋欲占据僊花寺而建立自己的生祠;其二,刘节斋顾忌外国人在肇庆,担心他们刺探军情,从而不利于国家安全;其三,刘节斋为获取黄白术秘密而迫使利玛窦移居它处。根据刘承范《利玛窦传》,刘明强和黎玉琴否认第一点而肯定第二点,也与其他学者一样忽视了第三点。由于刘节斋迷信黄白术而利玛窦享有黄白术盛名,刘节斋更可能是为获取黄白术秘密而将利玛窦逐出肇庆,但目的地不是澳门而是韶州。     

中国化学史研究的重要奠基者曹元宇

化学史学家、化学教育家、书画家、诗人曹元宇从研究中国古文献《道藏》中的化学开始,发表了《中国古代金丹家的设备和方法》,开创了中国炼丹术研究的先河;出版了《中国化学史话》,对中国化学史研究及教育做出了重要贡献。     

约翰·邓恩诗歌中的炼金术意象研究

约翰·邓恩是英国玄学诗歌的代表人物。无论是他的艳情诗、诗讽刺诗还是神学诗都极富思想、才思敏捷。在邓恩的诗歌中，炼金术作为现代化学的前身，起初被视为纯洁雅化之术，象征着纯纯的爱；后来人们借助炼金术从事欺诈，邓恩借用其讽刺爱情的幸福只不过是个美幻的泡影。借助炼金术的四大元素，邓恩指出男女彼此都曾互为元素，死后还原为土、水、气、火；探源炼金术本质，爱因炼金术凝铸为永恒；在神学诗中，邓恩希望经过上帝锻造，灵魂得以拯救；在邓恩的葬礼挽歌中，死亡具有炼金术的神奇。从炼金术意象视角探讨诗歌艺术丰富了约翰·邓恩的诗歌研究。     

The Fire/Heat Concept and Its Journey from Prehistoric Time into the Third Millennium

The notion of fire/light/heat/energy is recognized as an integrating element in the pathway of ordering matter and society, and its historical aspects are thoroughly reviewed. Fire is argued to be a philosophical archetype and its role in the early concept of four elements is discussed. The Indian, Arabic and Greek historical bases are mentioned. Alchemy is briefly reviewed as a source of the wider adoption of fire. The era of renaissance and the new age are also included. The message of fire/heat is nowadays focused on the progress of civilization, with the assumption of engines as information transducers based on the conscious exploitation of fire. The role of chaos is emphasized. Overall, a condensed but consistent view is given of the various concepts that emerged during the historical progress of the understanding of heat (noting 61 references). This revised version was published online in July 2006 with corrections to the Cover Date.     

炼丹术和气相晶体生长

本文简要论述了炼丹术的兴起、发展、衰落,并试图从晶体学的角度阐述中国古代炼丹术对本草学、矿物学、近代化学及气相晶体生长的贡献.通过对古人相当分散记载的历史文献的搜集、整理,展示我国古代的气相晶体生长的概貌,论述了炼丹术和气相晶体生长的关系,探讨了炼丹术衰落的原因,最终得出气相晶体生长起源于中国古代的炼丹术,银珠(灵砂)是最早采用气相法生长的人工晶体这一结论.     

中国古代炼丹术中的硫化物化学初探

对中国古代炼丹术中的硫化物化学知识和研究成果做了较系统的论述，考察了作为炼丹大药的丹砂、雄黄、雌黄等丹家们特别关注的物质的炼制历史，也对硫化铅的历史做了介绍。     

Alchemical molecular dynamics for inverse design

We present a molecular dynamics (MD) implementation of an extended statistical mechanical ensemble that includes ‘alchemical’ degrees of freedom describing particle attributes as thermodynamic variables. We demonstrate the use of this alchemical MD method in inverse design simulations of particles interacting via the Oscillating Pair Potential (OPP) and the Lennard–Jones–Gauss potential (LJG) – two general, previously studied models for which phase diagrams are known. We show that alchemical MD can quickly and efficiently optimise pair potentials for target structures within a specified design space in the low-temperature regime, where internal energy adequately represents the features of the alchemical free energy landscape. We show that alchemical MD can be also used to inversely design pair potentials to achieve target materials properties (here, bulk modulus) directly, without explicit knowledge of the structure–property relationship. Alchemical MD can easily be generalised and applied to any target materials properties or structures and used with any differentiable interaction potential.     

Markov state models and molecular alchemy

In recent years, Markov state models (MSMs) have attracted a considerable amount of attention with regard to modelling conformation changes and associated function of biomolecular systems. They have been used successfully, e.g. for peptides including time-resolved spectroscopic experiments, protein function and protein folding , DNA and RNA, and ligand-receptor interaction in drug design and more complicated multivalent scenarios. In this article, a novel reweighting scheme is introduced that allows to construct an MSM for certain molecular system out of an MSM for a similar system. This permits studying how molecular properties on long timescales differ between similar molecular systems without performing full molecular dynamics simulations for each system under consideration. The performance of the reweighting scheme is illustrated for simple test cases, including one where the main wells of the respective energy landscapes are located differently and an alchemical transformation of butane to pentane where the dimension of the state space is changed.