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Title

STUDY OF THE HYDROGEN BOND FORMATION FOR FORMALDEHYDE IN SI CLATHRATE HYDRATES

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Abstract

 INTRODUCTION: CLATHRATE HYDRATES ARE CRYSTALLINE INCLUSION COMPOUNDS IN WHICH THE HOST FRAMEWORK IS MADE OF HYDROGEN BONDED WATER MOLECULES WITH GUEST MOLECULES TRAPPED INSIDE THE POLYHEDRAL CAGES. OF INTEREST TO THIS WORK ARE STRUCTURE I (SI) CLATHRATE HYDRATES WITH A UNIT CELL COMPOSED 46 WATER MOLECULES ARRANGED IN SIX “LARGE” OBLATE 14-SIDED CAGES COMPOSED OF TWELVE PENTAGONAL FACES FORMING THE CAGE EQUATORIAL REGION AND TWO STAGGERED HEXAGONAL FACES AT THE POLES OF THE CAGE (SHOWN AS 51262). MOLECULAR DYNAMICS SIMULATIONS ARE USED TO COMPARE MICROSCOPIC STRUCTURES AND GUEST DYNAMICS TO MACROSCOPIC PROPERTIES IN STRUCTURE I CLATHRATE HYDRATES WITH FORMALDEHYDE AS GUESTS. THE SIMULATIONS SHOW THE FORMATION OF GUEST-HOST HYDROGEN BONDS BETWEEN THE ETHER OXYGEN ATOMS OF FORMALDEHYDE AND THE CAGE WATER HYDROGEN ATOMS OF THE CLATHRATE [1, 2].

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