id	sid	tid	token	lemma	pos
02870v86507	1	1	designing	design	VERB
02870v86507	1	2	new	new	ADJ
02870v86507	1	3	materials	material	NOUN
02870v86507	1	4	is	be	AUX
02870v86507	1	5	very	very	ADV
02870v86507	1	6	important	important	ADJ
02870v86507	1	7	and	and	CCONJ
02870v86507	1	8	necessary	necessary	ADJ
02870v86507	1	9	for	for	ADP
02870v86507	1	10	catching	catch	VERB
02870v86507	1	11	new	new	ADJ
02870v86507	1	12	development	development	NOUN
02870v86507	1	13	opportunities	opportunity	NOUN
02870v86507	1	14	,	,	PUNCT
02870v86507	1	15	like	like	ADP
02870v86507	1	16	3d	3d	DET
02870v86507	1	17	printing	printing	NOUN
02870v86507	1	18	,	,	PUNCT
02870v86507	1	19	the	the	DET
02870v86507	1	20	internet	internet	NOUN
02870v86507	1	21	of	of	ADP
02870v86507	1	22	things	thing	NOUN
02870v86507	1	23	(	(	PUNCT
02870v86507	1	24	iot	iot	NOUN
02870v86507	1	25	)	)	PUNCT
02870v86507	1	26	,	,	PUNCT
02870v86507	1	27	cyber	cyber	ADJ
02870v86507	1	28	-	-	PUNCT
02870v86507	1	29	physical	physical	ADJ
02870v86507	1	30	system	system	NOUN
02870v86507	1	31	,	,	PUNCT
02870v86507	1	32	nanotechnology	nanotechnology	NOUN
02870v86507	1	33	,	,	PUNCT
02870v86507	1	34	biotechnology	biotechnology	NOUN
02870v86507	1	35	,	,	PUNCT
02870v86507	1	36	clean	clean	ADJ
02870v86507	1	37	energy	energy	NOUN
02870v86507	1	38	,	,	PUNCT
02870v86507	1	39	and	and	CCONJ
02870v86507	1	40	overcoming	overcome	VERB
02870v86507	1	41	the	the	DET
02870v86507	1	42	existing	exist	VERB
02870v86507	1	43	challenges	challenge	NOUN
02870v86507	1	44	,	,	PUNCT
02870v86507	1	45	like	like	ADP
02870v86507	1	46	air	air	NOUN
02870v86507	1	47	pollutions	pollution	NOUN
02870v86507	1	48	,	,	PUNCT
02870v86507	1	49	water	water	NOUN
02870v86507	1	50	pollutions	pollution	NOUN
02870v86507	1	51	,	,	PUNCT
02870v86507	1	52	climate	climate	NOUN
02870v86507	1	53	change	change	NOUN
02870v86507	1	54	,	,	PUNCT
02870v86507	1	55	shortages	shortage	NOUN
02870v86507	1	56	of	of	ADP
02870v86507	1	57	food	food	NOUN
02870v86507	1	58	and	and	CCONJ
02870v86507	1	59	clean	clean	ADJ
02870v86507	1	60	water	water	NOUN
02870v86507	1	61	in	in	ADP
02870v86507	1	62	the	the	DET
02870v86507	1	63	current	current	ADJ
02870v86507	1	64	world	world	NOUN
02870v86507	1	65	.	.	PUNCT
02870v86507	2	1	the	the	DET
02870v86507	2	2	first	first	ADJ
02870v86507	2	3	step	step	NOUN
02870v86507	2	4	to	to	ADP
02870v86507	2	5	designing	design	VERB
02870v86507	2	6	novel	novel	NOUN
02870v86507	2	7	materials	material	NOUN
02870v86507	2	8	is	be	AUX
02870v86507	2	9	to	to	PART
02870v86507	2	10	fully	fully	ADV
02870v86507	2	11	understand	understand	VERB
02870v86507	2	12	the	the	DET
02870v86507	2	13	mechanisms	mechanism	NOUN
02870v86507	2	14	of	of	ADP
02870v86507	2	15	chemical	chemical	NOUN
02870v86507	2	16	processes	process	NOUN
02870v86507	2	17	and	and	CCONJ
02870v86507	2	18	materials	material	NOUN
02870v86507	2	19	properties	property	NOUN
02870v86507	2	20	by	by	ADP
02870v86507	2	21	computing	compute	VERB
02870v86507	2	22	free	free	ADJ
02870v86507	2	23	energy	energy	NOUN
02870v86507	2	24	landscapes	landscape	NOUN
02870v86507	2	25	.	.	PUNCT
02870v86507	3	1	this	this	DET
02870v86507	3	2	dissertation	dissertation	NOUN
02870v86507	3	3	explores	explore	VERB
02870v86507	3	4	computational	computational	ADJ
02870v86507	3	5	free	free	ADJ
02870v86507	3	6	energy	energy	NOUN
02870v86507	3	7	calculations	calculation	NOUN
02870v86507	3	8	in	in	ADP
02870v86507	3	9	different	different	ADJ
02870v86507	3	10	simulation	simulation	NOUN
02870v86507	3	11	scales	scale	NOUN
02870v86507	3	12	,	,	PUNCT
02870v86507	3	13	including	include	VERB
02870v86507	3	14	lattice	lattice	NOUN
02870v86507	3	15	models	model	NOUN
02870v86507	3	16	,	,	PUNCT
02870v86507	3	17	atomistic	atomistic	ADJ
02870v86507	3	18	models	model	NOUN
02870v86507	3	19	,	,	PUNCT
02870v86507	3	20	coarse	coarse	ADJ
02870v86507	3	21	-	-	PUNCT
02870v86507	3	22	grained	grain	VERB
02870v86507	3	23	models	model	NOUN
02870v86507	3	24	,	,	PUNCT
02870v86507	3	25	quantum	quantum	NOUN
02870v86507	3	26	models	model	NOUN
02870v86507	3	27	,	,	PUNCT
02870v86507	3	28	via	via	ADP
02870v86507	3	29	different	different	ADJ
02870v86507	3	30	molecular	molecular	ADJ
02870v86507	3	31	simulation	simulation	NOUN
02870v86507	3	32	methods	method	NOUN
02870v86507	3	33	,	,	PUNCT
02870v86507	3	34	including	include	VERB
02870v86507	3	35	monte	monte	PROPN
02870v86507	3	36	carlo	carlo	PROPN
02870v86507	3	37	simulations	simulation	NOUN
02870v86507	3	38	,	,	PUNCT
02870v86507	3	39	classical	classical	ADJ
02870v86507	3	40	molecular	molecular	ADJ
02870v86507	3	41	dynamics	dynamic	NOUN
02870v86507	3	42	simulations	simulation	NOUN
02870v86507	3	43	,	,	PUNCT
02870v86507	3	44	and	and	CCONJ
02870v86507	3	45	first	first	ADJ
02870v86507	3	46	principle	principle	ADJ
02870v86507	3	47	molecular	molecular	ADJ
02870v86507	3	48	dynamics	dynamic	NOUN
02870v86507	3	49	simulations	simulation	NOUN
02870v86507	3	50	to	to	PART
02870v86507	3	51	illustrate	illustrate	VERB
02870v86507	3	52	the	the	DET
02870v86507	3	53	inside	inside	ADJ
02870v86507	3	54	mechanisms	mechanism	NOUN
02870v86507	3	55	.	.	PUNCT
02870v86507	4	1	we	we	PRON
02870v86507	4	2	calculate	calculate	VERB
02870v86507	4	3	the	the	DET
02870v86507	4	4	elastic	elastic	ADJ
02870v86507	4	5	constants	constant	NOUN
02870v86507	4	6	of	of	ADP
02870v86507	4	7	liquid	liquid	ADJ
02870v86507	4	8	crystals	crystal	NOUN
02870v86507	4	9	in	in	ADP
02870v86507	4	10	both	both	CCONJ
02870v86507	4	11	the	the	DET
02870v86507	4	12	lattice	lattice	NOUN
02870v86507	4	13	model	model	NOUN
02870v86507	4	14	(	(	PUNCT
02870v86507	4	15	qualitative	qualitative	ADJ
02870v86507	4	16	results	result	NOUN
02870v86507	4	17	)	)	PUNCT
02870v86507	4	18	and	and	CCONJ
02870v86507	4	19	the	the	DET
02870v86507	4	20	atomistic	atomistic	ADJ
02870v86507	4	21	model	model	NOUN
02870v86507	4	22	(	(	PUNCT
02870v86507	4	23	quantitative	quantitative	ADJ
02870v86507	4	24	results	result	NOUN
02870v86507	4	25	)	)	PUNCT
02870v86507	4	26	via	via	ADP
02870v86507	4	27	mapping	map	VERB
02870v86507	4	28	the	the	DET
02870v86507	4	29	elastic	elastic	ADJ
02870v86507	4	30	free	free	ADJ
02870v86507	4	31	energy	energy	NOUN
02870v86507	4	32	landscapes	landscape	NOUN
02870v86507	4	33	.	.	PUNCT
02870v86507	5	1	next	next	ADV
02870v86507	5	2	,	,	PUNCT
02870v86507	5	3	we	we	PRON
02870v86507	5	4	explore	explore	VERB
02870v86507	5	5	the	the	DET
02870v86507	5	6	confirmation	confirmation	NOUN
02870v86507	5	7	free	free	ADJ
02870v86507	5	8	energy	energy	NOUN
02870v86507	5	9	in	in	ADP
02870v86507	5	10	gold	gold	NOUN
02870v86507	5	11	clusters	cluster	NOUN
02870v86507	5	12	via	via	ADP
02870v86507	5	13	first	first	ADJ
02870v86507	5	14	principle	principle	ADJ
02870v86507	5	15	molecular	molecular	ADJ
02870v86507	5	16	dynamics	dynamic	NOUN
02870v86507	5	17	simulations	simulation	NOUN
02870v86507	5	18	.	.	PUNCT
02870v86507	6	1	finally	finally	ADV
02870v86507	6	2	,	,	PUNCT
02870v86507	6	3	we	we	PRON
02870v86507	6	4	bridge	bridge	VERB
02870v86507	6	5	machine	machine	NOUN
02870v86507	6	6	learning	learning	NOUN
02870v86507	6	7	methods	method	NOUN
02870v86507	6	8	and	and	CCONJ
02870v86507	6	9	free	free	ADJ
02870v86507	6	10	energy	energy	NOUN
02870v86507	6	11	calculations	calculation	NOUN
02870v86507	6	12	in	in	ADP
02870v86507	6	13	studying	study	VERB
02870v86507	6	14	the	the	DET
02870v86507	6	15	adhesive	adhesive	ADJ
02870v86507	6	16	free	free	ADJ
02870v86507	6	17	energy	energy	NOUN
02870v86507	6	18	between	between	ADP
02870v86507	6	19	polymers	polymer	NOUN
02870v86507	6	20	and	and	CCONJ
02870v86507	6	21	surfaces	surface	NOUN
02870v86507	6	22	.	.	PUNCT